REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3irp_1_X DATA FIRST_RESID 392 DATA SEQUENCE AQSGRNVNHL VFANTSYEIL GGGKKYNQVF MTMDGKLKIK IDYTVDDSVV DATA SEQUENCE EGDYFTVDFG KYIHPGTSRK PYRVNNIHDA NGRTIAIGSY DSATNTAKYT DATA SEQUENCE FTNYVDIYNN VRGSFSLLSW PFKELVTTDK QSVPVGITVA GEDYTQNVIF DATA SEQUENCE NYGNRTVPVI SDINYLTKDF AEFTTYINQN RAFNTGSKVR LSGQGFKFTS DATA SEQUENCE PDEIEVYKVL NNSQFRDSFS PDYANLTQVR NPKIIINSDG SATVDLGDIG DATA SEQUENCE TLGYIIRSKP NTLPDFSGIG VLKSEYTFTN NKNQRDTRAH ASSIQFVRAE DATA SEQUENCE LAGFGGFGGY VWFDKNNDGV QNDSNAAAAG ITVNLLDPTG IRLATTTTDI DATA SEQUENCE TGHYNFDNLT NGNYLVEFVM PEGYIPTQAN STVDDKDSDV VFENGRYIAH DATA SEQUENCE VTIKDADNMT IDAGLVSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 392 A HA 0.000 nan 4.320 nan 0.000 0.244 392 A C 0.000 177.607 177.584 0.038 0.000 1.274 392 A CA 0.000 52.049 52.037 0.020 0.000 0.836 392 A CB 0.000 19.001 19.000 0.002 0.000 0.831 393 Q N 1.292 121.127 119.800 0.058 0.000 2.271 393 Q HA 0.495 4.833 4.340 -0.005 0.000 0.273 393 Q C 0.158 176.201 176.000 0.072 0.000 1.051 393 Q CA 0.715 56.559 55.803 0.069 0.000 0.901 393 Q CB 0.403 29.192 28.738 0.085 0.000 1.174 393 Q HN 0.722 nan 8.270 nan 0.000 0.385 394 S N 1.931 117.675 115.700 0.075 0.000 2.603 394 S HA 0.833 5.300 4.470 -0.005 0.000 0.268 394 S C 0.022 174.698 174.600 0.127 0.000 1.317 394 S CA 0.055 58.309 58.200 0.089 0.000 1.012 394 S CB 1.169 64.413 63.200 0.074 0.000 0.926 394 S HN 0.864 nan 8.310 nan 0.000 0.539 395 G N 0.637 109.537 108.800 0.166 0.000 2.441 395 G HA2 0.517 4.474 3.960 -0.005 0.000 0.294 395 G HA3 0.517 4.474 3.960 -0.005 0.000 0.294 395 G C -1.758 173.266 174.900 0.208 0.000 1.393 395 G CA -1.048 44.169 45.100 0.195 0.000 0.796 395 G HN 0.736 nan 8.290 nan 0.000 0.494 396 R N -0.192 120.367 120.500 0.098 0.000 2.873 396 R HA 0.576 4.914 4.340 -0.005 0.000 0.264 396 R C -0.711 175.319 176.300 -0.450 0.000 1.026 396 R CA -0.975 55.108 56.100 -0.028 0.000 1.002 396 R CB 1.398 31.712 30.300 0.025 0.000 1.174 396 R HN 0.435 nan 8.270 nan 0.000 0.488 397 N N 1.615 119.976 118.700 -0.566 0.000 2.438 397 N HA -0.010 4.727 4.740 -0.005 0.000 0.267 397 N C 0.195 175.613 175.510 -0.153 0.000 1.222 397 N CA 0.051 52.691 53.050 -0.684 0.000 0.930 397 N CB 1.074 39.414 38.487 -0.245 0.000 1.083 397 N HN 0.549 nan 8.380 nan 0.000 0.476 398 V N 1.405 121.252 119.914 -0.111 0.000 2.940 398 V HA 0.294 4.411 4.120 -0.005 0.000 0.366 398 V C 1.149 177.266 176.094 0.039 0.000 1.353 398 V CA -0.643 61.645 62.300 -0.020 0.000 1.232 398 V CB -0.108 31.695 31.823 -0.032 0.000 1.278 398 V HN 0.370 nan 8.190 nan 0.000 0.546 399 N N 3.010 121.802 118.700 0.154 0.000 2.132 399 N HA -0.219 4.518 4.740 -0.005 0.000 0.191 399 N C 1.803 177.393 175.510 0.134 0.000 1.015 399 N CA 2.285 55.437 53.050 0.170 0.000 0.864 399 N CB -0.480 38.116 38.487 0.182 0.000 1.006 399 N HN 0.946 nan 8.380 nan 0.000 0.430 400 H N -0.694 118.419 119.070 0.070 0.000 2.546 400 H HA 0.074 4.627 4.556 -0.005 0.000 0.277 400 H C 1.391 176.766 175.328 0.079 0.000 1.004 400 H CA 0.544 56.635 56.048 0.072 0.000 1.231 400 H CB -0.343 29.450 29.762 0.052 0.000 1.382 400 H HN 0.233 nan 8.280 nan 0.000 0.580 401 L N 0.765 121.783 121.223 -0.342 0.000 2.766 401 L HA 0.268 4.605 4.340 -0.005 0.000 0.242 401 L C -0.188 176.647 176.870 -0.059 0.000 1.136 401 L CA -0.155 54.548 54.840 -0.228 0.000 0.933 401 L CB 1.172 43.026 42.059 -0.342 0.000 1.241 401 L HN -0.043 nan 8.230 nan 0.000 0.522 402 V N 0.219 120.130 119.914 -0.005 0.000 2.409 402 V HA 0.325 4.442 4.120 -0.005 0.000 0.291 402 V C -0.986 175.136 176.094 0.046 0.000 1.020 402 V CA -0.501 61.805 62.300 0.010 0.000 0.848 402 V CB 2.204 33.974 31.823 -0.090 0.000 0.990 402 V HN -0.029 nan 8.190 nan 0.000 0.430 403 F N 4.234 124.156 119.950 -0.047 0.000 2.427 403 F HA 0.794 5.319 4.527 -0.004 0.000 0.346 403 F C 0.271 176.048 175.800 -0.038 0.000 1.120 403 F CA -0.477 57.501 58.000 -0.036 0.000 1.033 403 F CB 1.309 40.293 39.000 -0.027 0.000 1.126 403 F HN 0.552 nan 8.300 nan 0.000 0.462 404 A N 5.854 128.281 122.820 -0.655 0.000 2.331 404 A HA 0.543 4.860 4.320 -0.005 0.000 0.320 404 A C -1.131 176.159 177.584 -0.490 0.000 1.138 404 A CA -0.828 50.968 52.037 -0.401 0.000 0.790 404 A CB 0.726 19.551 19.000 -0.292 0.000 1.206 404 A HN 0.753 nan 8.150 nan 0.000 0.470 405 N N 1.482 120.044 118.700 -0.231 0.000 2.408 405 N HA 0.480 5.217 4.740 -0.005 0.000 0.280 405 N C -1.009 174.338 175.510 -0.272 0.000 1.002 405 N CA 0.058 52.990 53.050 -0.197 0.000 0.907 405 N CB 1.989 40.441 38.487 -0.058 0.000 1.161 405 N HN 0.593 nan 8.380 nan 0.000 0.488 406 T N 0.462 114.763 114.554 -0.422 0.000 2.841 406 T HA 0.554 4.901 4.350 -0.005 0.000 0.283 406 T C -0.001 174.125 174.700 -0.957 0.000 1.000 406 T CA -0.672 61.082 62.100 -0.578 0.000 0.977 406 T CB 1.379 69.935 68.868 -0.520 0.000 0.979 406 T HN 0.553 nan 8.240 nan 0.000 0.446 407 S N 1.456 116.774 115.700 -0.636 0.000 2.627 407 S HA 0.816 5.283 4.470 -0.005 0.000 0.283 407 S C -1.835 172.667 174.600 -0.163 0.000 1.127 407 S CA -0.916 56.936 58.200 -0.579 0.000 0.863 407 S CB 1.139 64.164 63.200 -0.292 0.000 1.121 407 S HN 0.469 nan 8.310 nan 0.000 0.479 408 Y N 0.394 120.682 120.300 -0.020 0.000 2.487 408 Y HA 0.737 5.284 4.550 -0.004 0.000 0.337 408 Y C 0.277 176.175 175.900 -0.004 0.000 1.076 408 Y CA -1.528 56.587 58.100 0.026 0.000 1.115 408 Y CB 1.340 39.861 38.460 0.102 0.000 1.235 408 Y HN 0.922 nan 8.280 nan 0.000 0.468 409 E N 2.160 122.455 120.200 0.159 0.000 2.260 409 E HA 0.454 4.802 4.350 -0.005 0.000 0.266 409 E C -1.517 175.096 176.600 0.022 0.000 0.887 409 E CA -0.487 55.950 56.400 0.061 0.000 0.777 409 E CB 1.367 31.083 29.700 0.027 0.000 1.205 409 E HN 0.642 nan 8.360 nan 0.000 0.414 410 I N 5.513 126.074 120.570 -0.015 0.000 2.471 410 I HA 0.147 4.314 4.170 -0.005 0.000 0.286 410 I C -0.021 176.064 176.117 -0.053 0.000 1.079 410 I CA -0.119 61.145 61.300 -0.060 0.000 1.398 410 I CB 0.419 38.350 38.000 -0.115 0.000 1.403 410 I HN 0.403 nan 8.210 nan 0.000 0.530 411 L N 5.818 127.023 121.223 -0.031 0.000 2.344 411 L HA 0.821 5.159 4.340 -0.005 0.000 0.272 411 L C 0.635 177.495 176.870 -0.017 0.000 1.035 411 L CA -0.461 54.369 54.840 -0.016 0.000 0.807 411 L CB 1.513 43.581 42.059 0.014 0.000 1.237 411 L HN 0.875 nan 8.230 nan 0.000 0.442 412 G N 0.807 109.596 108.800 -0.017 0.000 2.549 412 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.404 412 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.404 412 G C 0.509 175.372 174.900 -0.061 0.000 1.292 412 G CA -0.342 44.761 45.100 0.005 0.000 0.935 412 G HN 0.935 nan 8.290 nan 0.000 0.512 413 G N -0.366 108.433 108.800 -0.002 0.000 2.498 413 G HA2 0.322 4.279 3.960 -0.005 0.000 0.219 413 G HA3 0.322 4.279 3.960 -0.005 0.000 0.219 413 G C 1.563 176.240 174.900 -0.372 0.000 1.119 413 G CA 1.715 46.805 45.100 -0.017 0.000 0.766 413 G HN 1.848 nan 8.290 nan 0.000 0.552 414 G N -0.205 108.074 108.800 -0.870 0.000 3.042 414 G HA2 0.062 4.019 3.960 -0.005 0.000 0.212 414 G HA3 0.062 4.019 3.960 -0.005 0.000 0.212 414 G C 1.365 175.895 174.900 -0.616 0.000 1.166 414 G CA 0.537 44.722 45.100 -1.525 0.000 0.767 414 G HN 0.476 nan 8.290 nan 0.000 0.546 415 K N 1.748 121.916 120.400 -0.387 0.000 2.074 415 K HA -0.175 4.142 4.320 -0.005 0.000 0.209 415 K C 2.441 178.884 176.600 -0.262 0.000 1.048 415 K CA 1.684 57.820 56.287 -0.252 0.000 0.926 415 K CB -0.123 32.274 32.500 -0.172 0.000 0.713 415 K HN 0.409 nan 8.250 nan 0.000 0.444 416 K N -0.866 119.318 120.400 -0.359 0.000 2.442 416 K HA -0.161 4.157 4.320 -0.005 0.000 0.198 416 K C 0.597 176.885 176.600 -0.520 0.000 1.042 416 K CA 1.325 57.346 56.287 -0.443 0.000 0.958 416 K CB -0.069 32.098 32.500 -0.555 0.000 0.766 416 K HN 0.322 nan 8.250 nan 0.000 0.474 417 Y N 0.922 121.116 120.300 -0.177 0.000 2.584 417 Y HA 0.210 4.757 4.550 -0.005 0.000 0.254 417 Y C -0.118 175.708 175.900 -0.124 0.000 1.177 417 Y CA -0.718 57.310 58.100 -0.120 0.000 1.216 417 Y CB 0.230 38.644 38.460 -0.077 0.000 1.172 417 Y HN 0.171 nan 8.280 nan 0.000 0.529 418 N N 2.041 120.703 118.700 -0.063 0.000 2.727 418 N HA -0.237 4.500 4.740 -0.005 0.000 0.249 418 N C -0.962 174.487 175.510 -0.102 0.000 1.048 418 N CA 0.368 53.371 53.050 -0.079 0.000 0.714 418 N CB -0.519 37.944 38.487 -0.039 0.000 0.959 418 N HN 0.555 nan 8.380 nan 0.000 0.544 419 Q N -0.231 119.475 119.800 -0.155 0.000 2.372 419 Q HA 0.439 4.776 4.340 -0.005 0.000 0.273 419 Q C -0.637 175.228 176.000 -0.226 0.000 1.078 419 Q CA -0.819 54.895 55.803 -0.150 0.000 0.806 419 Q CB 2.608 31.391 28.738 0.075 0.000 1.332 419 Q HN 0.010 nan 8.270 nan 0.000 0.435 420 V N 2.846 122.609 119.914 -0.251 0.000 2.372 420 V HA 0.152 4.270 4.120 -0.005 0.000 0.261 420 V C -0.605 175.552 176.094 0.105 0.000 1.055 420 V CA -0.041 62.163 62.300 -0.160 0.000 0.930 420 V CB -0.311 31.314 31.823 -0.330 0.000 1.031 420 V HN 0.582 nan 8.190 nan 0.000 0.479 421 F N 6.110 126.021 119.950 -0.065 0.000 2.462 421 F HA 0.327 4.851 4.527 -0.005 0.000 0.354 421 F C 1.254 177.029 175.800 -0.041 0.000 1.192 421 F CA -1.061 56.915 58.000 -0.040 0.000 1.173 421 F CB 0.958 39.975 39.000 0.028 0.000 1.402 421 F HN 0.457 nan 8.300 nan 0.000 0.595 422 M N 0.943 120.530 119.600 -0.022 0.000 2.374 422 M HA -0.094 4.384 4.480 -0.005 0.000 0.264 422 M C 1.695 178.007 176.300 0.019 0.000 1.067 422 M CA 1.146 56.343 55.300 -0.171 0.000 1.103 422 M CB -1.131 31.087 32.600 -0.636 0.000 1.402 422 M HN 0.465 nan 8.290 nan 0.000 0.444 423 T N -4.325 110.275 114.554 0.077 0.000 3.129 423 T HA 0.352 4.699 4.350 -0.005 0.000 0.267 423 T C 1.269 176.052 174.700 0.138 0.000 1.018 423 T CA -0.187 61.984 62.100 0.117 0.000 0.903 423 T CB 0.478 69.400 68.868 0.089 0.000 1.067 423 T HN 0.113 nan 8.240 nan 0.000 0.549 424 M N 1.975 121.680 119.600 0.175 0.000 2.547 424 M HA 0.302 4.779 4.480 -0.005 0.000 0.151 424 M C 0.482 176.908 176.300 0.209 0.000 1.481 424 M CA 0.552 55.969 55.300 0.195 0.000 1.387 424 M CB 0.498 33.251 32.600 0.255 0.000 0.782 424 M HN 0.210 nan 8.290 nan 0.000 0.480 425 D N -0.502 120.030 120.400 0.220 0.000 2.594 425 D HA 0.196 4.833 4.640 -0.005 0.000 0.256 425 D C 0.210 176.633 176.300 0.204 0.000 1.393 425 D CA -0.139 53.977 54.000 0.194 0.000 0.797 425 D CB -0.664 40.218 40.800 0.137 0.000 1.110 425 D HN 0.320 nan 8.370 nan 0.000 0.495 426 G N 1.005 109.953 108.800 0.247 0.000 2.432 426 G HA2 0.473 4.430 3.960 -0.005 0.000 0.257 426 G HA3 0.473 4.430 3.960 -0.005 0.000 0.257 426 G C 0.035 175.142 174.900 0.345 0.000 1.238 426 G CA -0.311 44.917 45.100 0.214 0.000 0.838 426 G HN 0.278 nan 8.290 nan 0.000 0.547 427 K N 0.818 121.365 120.400 0.244 0.000 2.615 427 K HA 0.424 4.741 4.320 -0.005 0.000 0.291 427 K C -2.161 174.519 176.600 0.134 0.000 1.017 427 K CA -1.142 55.338 56.287 0.321 0.000 0.882 427 K CB 1.639 34.279 32.500 0.232 0.000 1.522 427 K HN 0.446 nan 8.250 nan 0.000 0.412 428 L N 1.257 122.552 121.223 0.122 0.000 2.280 428 L HA 0.437 4.774 4.340 -0.005 0.000 0.287 428 L C -0.300 176.562 176.870 -0.013 0.000 1.023 428 L CA -0.117 54.724 54.840 0.001 0.000 0.819 428 L CB 1.021 43.050 42.059 -0.051 0.000 1.212 428 L HN 0.714 nan 8.230 nan 0.000 0.420 429 K N 5.721 126.122 120.400 0.002 0.000 2.258 429 K HA 0.473 4.790 4.320 -0.005 0.000 0.284 429 K C -1.010 175.622 176.600 0.053 0.000 1.051 429 K CA -0.395 55.903 56.287 0.020 0.000 0.923 429 K CB 0.600 33.113 32.500 0.022 0.000 1.046 429 K HN 0.668 nan 8.250 nan 0.000 0.474 430 I N 4.747 125.353 120.570 0.060 0.000 2.339 430 I HA 0.231 4.398 4.170 -0.005 0.000 0.290 430 I C -0.500 175.616 176.117 -0.003 0.000 0.994 430 I CA -0.743 60.627 61.300 0.117 0.000 1.191 430 I CB 1.570 39.657 38.000 0.145 0.000 1.343 430 I HN 0.425 nan 8.210 nan 0.000 0.458 431 K N 7.292 127.666 120.400 -0.043 0.000 2.307 431 K HA 0.680 4.998 4.320 -0.005 0.000 0.263 431 K C -1.057 175.396 176.600 -0.244 0.000 0.973 431 K CA -0.323 55.880 56.287 -0.141 0.000 0.846 431 K CB 2.106 34.552 32.500 -0.089 0.000 1.100 431 K HN 0.463 nan 8.250 nan 0.000 0.438 432 I N 2.531 122.873 120.570 -0.379 0.000 2.418 432 I HA 0.224 4.391 4.170 -0.005 0.000 0.287 432 I C -0.858 175.135 176.117 -0.206 0.000 1.008 432 I CA -0.849 60.206 61.300 -0.408 0.000 1.104 432 I CB 1.802 39.341 38.000 -0.769 0.000 1.264 432 I HN 0.455 nan 8.210 nan 0.000 0.438 433 D N 6.398 126.729 120.400 -0.114 0.000 2.233 433 D HA 0.405 5.042 4.640 -0.005 0.000 0.240 433 D C -1.034 175.280 176.300 0.023 0.000 1.074 433 D CA 0.074 54.046 54.000 -0.046 0.000 0.838 433 D CB 1.553 42.309 40.800 -0.074 0.000 1.124 433 D HN 0.363 nan 8.370 nan 0.000 0.475 434 Y N -1.524 118.762 120.300 -0.024 0.000 2.545 434 Y HA 0.707 5.255 4.550 -0.003 0.000 0.348 434 Y C -0.486 175.420 175.900 0.009 0.000 1.002 434 Y CA -1.120 56.958 58.100 -0.037 0.000 1.039 434 Y CB 1.358 39.769 38.460 -0.083 0.000 1.271 434 Y HN 0.203 nan 8.280 nan 0.000 0.467 435 T N -0.061 114.553 114.554 0.099 0.000 2.893 435 T HA 0.795 5.142 4.350 -0.005 0.000 0.291 435 T C -1.540 173.237 174.700 0.128 0.000 1.028 435 T CA -0.853 61.277 62.100 0.050 0.000 0.995 435 T CB 1.543 70.433 68.868 0.037 0.000 1.051 435 T HN 0.740 nan 8.240 nan 0.000 0.470 436 V N 2.029 121.990 119.914 0.078 0.000 2.483 436 V HA 0.405 4.522 4.120 -0.005 0.000 0.297 436 V C -0.172 175.896 176.094 -0.045 0.000 1.027 436 V CA -0.905 61.399 62.300 0.007 0.000 0.855 436 V CB 1.446 33.225 31.823 -0.073 0.000 0.995 436 V HN 1.119 nan 8.190 nan 0.000 0.424 437 D N 2.748 123.110 120.400 -0.062 0.000 2.423 437 D HA 0.055 4.692 4.640 -0.005 0.000 0.238 437 D C 0.913 177.169 176.300 -0.072 0.000 1.142 437 D CA 0.129 54.094 54.000 -0.059 0.000 0.884 437 D CB 1.104 41.867 40.800 -0.062 0.000 1.199 437 D HN 0.571 nan 8.370 nan 0.000 0.438 438 D N 0.453 120.825 120.400 -0.046 0.000 2.263 438 D HA -0.137 4.500 4.640 -0.005 0.000 0.208 438 D C 1.768 178.041 176.300 -0.045 0.000 0.971 438 D CA 0.965 54.941 54.000 -0.040 0.000 0.867 438 D CB -0.226 40.561 40.800 -0.023 0.000 0.929 438 D HN 0.404 nan 8.370 nan 0.000 0.492 439 S N -0.478 115.195 115.700 -0.045 0.000 2.561 439 S HA -0.003 4.464 4.470 -0.005 0.000 0.225 439 S C 0.964 175.539 174.600 -0.043 0.000 0.977 439 S CA -0.248 57.933 58.200 -0.032 0.000 0.926 439 S CB -0.170 63.020 63.200 -0.018 0.000 0.769 439 S HN -0.077 nan 8.310 nan 0.000 0.533 440 V N 3.150 123.012 119.914 -0.087 0.000 2.637 440 V HA 0.398 4.515 4.120 -0.005 0.000 0.296 440 V C 0.499 176.548 176.094 -0.075 0.000 1.046 440 V CA -0.159 62.074 62.300 -0.111 0.000 1.066 440 V CB 0.819 32.482 31.823 -0.267 0.000 0.968 440 V HN 0.489 nan 8.190 nan 0.000 0.483 441 V N 1.743 121.656 119.914 -0.001 0.000 3.113 441 V HA 0.616 4.733 4.120 -0.005 0.000 0.316 441 V C 0.004 176.168 176.094 0.116 0.000 1.125 441 V CA -1.142 61.184 62.300 0.043 0.000 1.026 441 V CB 1.718 33.569 31.823 0.047 0.000 1.080 441 V HN 0.868 nan 8.190 nan 0.000 0.444 442 E N 0.569 120.844 120.200 0.125 0.000 2.558 442 E HA 0.320 4.667 4.350 -0.005 0.000 0.255 442 E C 1.196 177.901 176.600 0.174 0.000 0.968 442 E CA 1.386 57.887 56.400 0.168 0.000 0.939 442 E CB 0.003 29.780 29.700 0.128 0.000 0.921 442 E HN 1.699 nan 8.360 nan 0.000 0.477 443 G N 4.168 113.099 108.800 0.218 0.000 2.279 443 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.223 443 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.223 443 G C -0.019 175.051 174.900 0.284 0.000 1.015 443 G CA 0.077 45.301 45.100 0.207 0.000 0.621 443 G HN 0.654 nan 8.290 nan 0.000 0.506 444 D N 0.489 121.064 120.400 0.292 0.000 2.378 444 D HA 0.541 5.178 4.640 -0.005 0.000 0.238 444 D C 0.387 176.952 176.300 0.441 0.000 1.180 444 D CA 1.145 55.320 54.000 0.293 0.000 0.895 444 D CB 0.404 41.346 40.800 0.237 0.000 1.192 444 D HN 0.715 nan 8.370 nan 0.000 0.438 445 Y N -1.532 118.920 120.300 0.253 0.000 2.597 445 Y HA 0.580 5.129 4.550 -0.002 0.000 0.340 445 Y C -1.145 174.877 175.900 0.203 0.000 1.097 445 Y CA -1.596 56.555 58.100 0.085 0.000 1.037 445 Y CB 0.712 39.140 38.460 -0.054 0.000 1.305 445 Y HN 0.282 nan 8.280 nan 0.000 0.463 446 F N -0.131 119.910 119.950 0.150 0.000 2.594 446 F HA 0.976 5.501 4.527 -0.002 0.000 0.335 446 F C -0.467 175.489 175.800 0.260 0.000 1.058 446 F CA -0.689 57.410 58.000 0.164 0.000 0.981 446 F CB 1.797 40.870 39.000 0.122 0.000 1.289 446 F HN 0.745 nan 8.300 nan 0.000 0.490 447 T N -0.757 114.023 114.554 0.377 0.000 2.924 447 T HA 0.767 5.114 4.350 -0.005 0.000 0.291 447 T C -1.392 173.486 174.700 0.296 0.000 1.045 447 T CA -0.818 61.421 62.100 0.232 0.000 1.015 447 T CB 1.574 70.565 68.868 0.206 0.000 1.103 447 T HN 0.703 nan 8.240 nan 0.000 0.496 448 V N 2.250 122.280 119.914 0.193 0.000 2.407 448 V HA 0.433 4.550 4.120 -0.005 0.000 0.291 448 V C -0.774 175.258 176.094 -0.103 0.000 1.018 448 V CA -0.754 61.566 62.300 0.034 0.000 0.842 448 V CB 1.414 33.227 31.823 -0.017 0.000 0.996 448 V HN 1.049 nan 8.190 nan 0.000 0.426 449 D N 3.592 123.947 120.400 -0.074 0.000 2.359 449 D HA 0.318 4.955 4.640 -0.005 0.000 0.230 449 D C 0.406 176.691 176.300 -0.025 0.000 1.118 449 D CA -0.332 53.686 54.000 0.029 0.000 0.844 449 D CB 1.044 41.890 40.800 0.078 0.000 1.059 449 D HN 0.371 nan 8.370 nan 0.000 0.493 450 F N 2.539 122.620 119.950 0.219 0.000 2.802 450 F HA 0.213 4.738 4.527 -0.004 0.000 0.300 450 F C 2.043 177.967 175.800 0.206 0.000 1.168 450 F CA 0.672 58.796 58.000 0.208 0.000 1.433 450 F CB -0.179 38.944 39.000 0.205 0.000 1.115 450 F HN 0.637 nan 8.300 nan 0.000 0.582 451 G N 0.725 109.712 108.800 0.313 0.000 2.539 451 G HA2 -0.400 3.557 3.960 -0.005 0.000 0.256 451 G HA3 -0.400 3.557 3.960 -0.005 0.000 0.256 451 G C 0.919 175.956 174.900 0.228 0.000 1.233 451 G CA 0.345 45.581 45.100 0.227 0.000 0.936 451 G HN 0.305 nan 8.290 nan 0.000 0.571 452 K N -1.155 119.307 120.400 0.103 0.000 2.186 452 K HA 0.219 4.536 4.320 -0.005 0.000 0.202 452 K C 2.038 178.624 176.600 -0.024 0.000 1.052 452 K CA 1.549 57.761 56.287 -0.124 0.000 0.965 452 K CB -0.028 32.168 32.500 -0.506 0.000 0.746 452 K HN 0.530 nan 8.250 nan 0.000 0.457 453 Y N 0.020 120.513 120.300 0.322 0.000 2.483 453 Y HA 0.278 4.826 4.550 -0.004 0.000 0.258 453 Y C 0.712 176.614 175.900 0.003 0.000 1.083 453 Y CA -0.630 57.616 58.100 0.243 0.000 1.283 453 Y CB 0.583 39.112 38.460 0.116 0.000 1.178 453 Y HN 0.006 nan 8.280 nan 0.000 0.515 454 I N -1.975 118.606 120.570 0.018 0.000 3.042 454 I HA 0.677 4.845 4.170 -0.005 0.000 0.310 454 I C -0.887 174.889 176.117 -0.567 0.000 1.117 454 I CA -1.221 59.834 61.300 -0.407 0.000 1.003 454 I CB 2.418 40.317 38.000 -0.168 0.000 1.228 454 I HN -0.014 nan 8.210 nan 0.000 0.443 455 H N 0.383 118.979 119.070 -0.789 0.000 2.865 455 H HA 0.742 5.297 4.556 -0.002 0.000 0.372 455 H C -3.110 171.646 175.328 -0.953 0.000 1.173 455 H CA -2.509 53.028 56.048 -0.851 0.000 1.147 455 H CB 1.388 30.573 29.762 -0.962 0.000 1.805 455 H HN 0.384 nan 8.280 nan 0.000 0.553 456 P HA 0.317 nan 4.420 nan 0.000 0.272 456 P C 0.522 177.504 177.300 -0.529 0.000 1.230 456 P CA 1.134 63.728 63.100 -0.843 0.000 0.788 456 P CB 0.838 31.975 31.700 -0.938 0.000 0.949 457 G N 0.805 109.392 108.800 -0.354 0.000 2.760 457 G HA2 -0.045 3.912 3.960 -0.005 0.000 0.246 457 G HA3 -0.045 3.912 3.960 -0.005 0.000 0.246 457 G C 0.250 174.928 174.900 -0.370 0.000 1.359 457 G CA 0.156 45.105 45.100 -0.253 0.000 0.861 457 G HN 0.788 nan 8.290 nan 0.000 0.541 458 T N -4.620 109.691 114.554 -0.404 0.000 2.614 458 T HA 0.544 4.891 4.350 -0.005 0.000 0.163 458 T C 2.437 176.804 174.700 -0.555 0.000 0.806 458 T CA 1.855 63.360 62.100 -0.991 0.000 1.020 458 T CB -0.237 67.736 68.868 -1.492 0.000 2.539 458 T HN 1.940 nan 8.240 nan 0.000 0.380 459 S N 0.623 115.972 115.700 -0.586 0.000 2.425 459 S HA 0.187 4.655 4.470 -0.005 0.000 0.225 459 S C 1.270 175.926 174.600 0.094 0.000 1.024 459 S CA -0.148 58.000 58.200 -0.086 0.000 0.951 459 S CB -0.532 62.626 63.200 -0.071 0.000 0.796 459 S HN 0.552 nan 8.310 nan 0.000 0.498 460 R N 2.760 123.275 120.500 0.024 0.000 2.298 460 R HA 0.311 4.649 4.340 -0.005 0.000 0.310 460 R C -0.987 175.277 176.300 -0.059 0.000 1.068 460 R CA 0.159 56.258 56.100 -0.002 0.000 0.957 460 R CB 0.410 30.699 30.300 -0.019 0.000 1.003 460 R HN 0.349 nan 8.270 nan 0.000 0.454 461 K N 5.119 125.382 120.400 -0.229 0.000 2.208 461 K HA 0.453 4.770 4.320 -0.005 0.000 0.247 461 K C -2.342 174.075 176.600 -0.305 0.000 0.953 461 K CA -1.947 54.011 56.287 -0.548 0.000 0.837 461 K CB 1.328 33.413 32.500 -0.692 0.000 1.131 461 K HN 0.409 nan 8.250 nan 0.000 0.431 462 P HA -0.019 nan 4.420 nan 0.000 0.269 462 P C -1.072 176.017 177.300 -0.352 0.000 1.215 462 P CA 0.042 62.905 63.100 -0.395 0.000 0.780 462 P CB 0.224 31.803 31.700 -0.202 0.000 0.898 463 Y N 1.170 121.403 120.300 -0.110 0.000 2.336 463 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 463 Y C 1.420 177.199 175.900 -0.202 0.000 1.211 463 Y CA 0.332 58.291 58.100 -0.234 0.000 1.346 463 Y CB 0.524 38.698 38.460 -0.476 0.000 1.271 463 Y HN 0.175 nan 8.280 nan 0.000 0.538 464 R N 0.589 121.056 120.500 -0.055 0.000 2.836 464 R HA 0.795 5.133 4.340 -0.005 0.000 0.269 464 R C -1.456 174.793 176.300 -0.085 0.000 1.010 464 R CA -1.290 54.782 56.100 -0.047 0.000 0.930 464 R CB 2.421 32.721 30.300 0.001 0.000 1.218 464 R HN 0.516 nan 8.270 nan 0.000 0.473 465 V N -1.345 118.550 119.914 -0.031 0.000 2.864 465 V HA 0.536 4.653 4.120 -0.005 0.000 0.314 465 V C -0.303 175.818 176.094 0.045 0.000 1.073 465 V CA -1.071 61.243 62.300 0.023 0.000 0.956 465 V CB 1.896 33.756 31.823 0.062 0.000 1.023 465 V HN 0.711 nan 8.190 nan 0.000 0.435 466 N N 2.238 121.002 118.700 0.106 0.000 2.445 466 N HA 0.339 5.076 4.740 -0.005 0.000 0.264 466 N C -0.348 175.207 175.510 0.075 0.000 1.227 466 N CA -0.690 52.422 53.050 0.103 0.000 0.963 466 N CB 0.365 38.933 38.487 0.135 0.000 1.188 466 N HN 0.793 nan 8.380 nan 0.000 0.491 467 N N 0.562 119.267 118.700 0.009 0.000 2.371 467 N HA 0.170 4.907 4.740 -0.005 0.000 0.243 467 N C -0.526 174.764 175.510 -0.366 0.000 1.287 467 N CA 0.225 53.168 53.050 -0.178 0.000 0.911 467 N CB 0.551 38.888 38.487 -0.250 0.000 1.142 467 N HN 0.360 nan 8.380 nan 0.000 0.451 468 I N 1.002 121.267 120.570 -0.508 0.000 2.359 468 I HA 0.208 4.375 4.170 -0.005 0.000 0.294 468 I C -0.160 175.617 176.117 -0.567 0.000 0.987 468 I CA -0.411 60.584 61.300 -0.507 0.000 1.225 468 I CB 0.671 38.287 38.000 -0.640 0.000 1.366 468 I HN 0.379 nan 8.210 nan 0.000 0.466 469 H N 2.395 121.417 119.070 -0.081 0.000 2.771 469 H HA 0.385 4.938 4.556 -0.005 0.000 0.367 469 H C -0.809 174.473 175.328 -0.077 0.000 1.172 469 H CA -0.929 55.069 56.048 -0.083 0.000 1.186 469 H CB 1.317 31.059 29.762 -0.034 0.000 1.790 469 H HN 0.576 nan 8.280 nan 0.000 0.556 470 D N 0.032 120.448 120.400 0.027 0.000 2.506 470 D HA 0.246 4.883 4.640 -0.005 0.000 0.272 470 D C 1.038 177.371 176.300 0.056 0.000 1.214 470 D CA -0.450 53.559 54.000 0.014 0.000 1.067 470 D CB 0.414 41.210 40.800 -0.007 0.000 1.117 470 D HN 0.540 nan 8.370 nan 0.000 0.578 471 A N -0.432 122.410 122.820 0.036 0.000 2.121 471 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 471 A C 1.564 179.163 177.584 0.024 0.000 1.154 471 A CA 1.016 53.069 52.037 0.027 0.000 0.679 471 A CB -1.053 17.956 19.000 0.016 0.000 0.795 471 A HN 0.668 nan 8.150 nan 0.000 0.458 472 N N -1.210 117.514 118.700 0.040 0.000 2.336 472 N HA 0.289 5.027 4.740 -0.005 0.000 0.189 472 N C 0.942 176.473 175.510 0.035 0.000 1.113 472 N CA 0.447 53.522 53.050 0.041 0.000 0.858 472 N CB 0.248 38.774 38.487 0.065 0.000 0.970 472 N HN 0.544 nan 8.380 nan 0.000 0.471 473 G N 1.285 110.103 108.800 0.030 0.000 2.159 473 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.256 473 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.256 473 G C -0.024 174.933 174.900 0.095 0.000 0.977 473 G CA -0.305 44.784 45.100 -0.018 0.000 0.652 473 G HN 0.271 nan 8.290 nan 0.000 0.531 474 R N 0.709 121.305 120.500 0.160 0.000 2.491 474 R HA 0.405 4.742 4.340 -0.005 0.000 0.283 474 R C -0.048 176.373 176.300 0.201 0.000 1.072 474 R CA 0.208 56.448 56.100 0.233 0.000 1.048 474 R CB 0.401 30.927 30.300 0.377 0.000 0.983 474 R HN 0.167 nan 8.270 nan 0.000 0.450 475 T N 3.779 118.451 114.554 0.197 0.000 2.761 475 T HA 0.160 4.507 4.350 -0.005 0.000 0.296 475 T C 1.668 176.325 174.700 -0.072 0.000 0.934 475 T CA -0.165 61.948 62.100 0.023 0.000 1.091 475 T CB 0.506 69.399 68.868 0.042 0.000 0.896 475 T HN 0.465 nan 8.240 nan 0.000 0.515 476 I N 1.583 121.979 120.570 -0.290 0.000 2.494 476 I HA 0.222 4.389 4.170 -0.005 0.000 0.250 476 I C 1.287 177.407 176.117 0.004 0.000 1.112 476 I CA 0.376 61.499 61.300 -0.295 0.000 1.438 476 I CB 0.090 37.851 38.000 -0.398 0.000 1.111 476 I HN 0.600 nan 8.210 nan 0.000 0.431 477 A N 1.157 123.882 122.820 -0.159 0.000 2.547 477 A HA 0.634 4.951 4.320 -0.005 0.000 0.297 477 A C -0.679 176.788 177.584 -0.195 0.000 1.056 477 A CA -0.613 51.304 52.037 -0.200 0.000 0.688 477 A CB 0.958 19.683 19.000 -0.458 0.000 1.282 477 A HN 0.240 nan 8.150 nan 0.000 0.400 478 I N 0.433 120.918 120.570 -0.142 0.000 2.428 478 I HA 0.723 4.890 4.170 -0.005 0.000 0.289 478 I C 0.492 176.488 176.117 -0.202 0.000 1.019 478 I CA -0.398 60.828 61.300 -0.123 0.000 1.351 478 I CB 1.482 39.446 38.000 -0.060 0.000 1.412 478 I HN 0.572 nan 8.210 nan 0.000 0.513 479 G N 4.056 112.733 108.800 -0.206 0.000 2.343 479 G HA2 0.594 4.552 3.960 -0.005 0.000 0.319 479 G HA3 0.594 4.552 3.960 -0.005 0.000 0.319 479 G C -0.574 174.138 174.900 -0.314 0.000 1.126 479 G CA -0.447 44.392 45.100 -0.435 0.000 0.889 479 G HN 0.924 nan 8.290 nan 0.000 0.457 480 S N 0.689 116.160 115.700 -0.383 0.000 2.599 480 S HA 0.737 5.204 4.470 -0.005 0.000 0.287 480 S C -1.503 173.014 174.600 -0.139 0.000 1.105 480 S CA -0.924 57.147 58.200 -0.215 0.000 0.899 480 S CB 2.108 65.184 63.200 -0.207 0.000 1.100 480 S HN 0.819 nan 8.310 nan 0.000 0.482 481 Y N 1.053 121.241 120.300 -0.186 0.000 2.406 481 Y HA 0.590 5.136 4.550 -0.006 0.000 0.340 481 Y C -1.640 174.205 175.900 -0.091 0.000 0.975 481 Y CA -0.778 57.257 58.100 -0.110 0.000 1.056 481 Y CB 1.883 40.302 38.460 -0.069 0.000 1.210 481 Y HN 0.853 nan 8.280 nan 0.000 0.448 482 D N 3.244 123.180 120.400 -0.773 0.000 2.440 482 D HA 0.159 4.797 4.640 -0.005 0.000 0.239 482 D C 0.587 176.378 176.300 -0.848 0.000 1.084 482 D CA 0.102 53.734 54.000 -0.613 0.000 0.843 482 D CB 1.698 42.299 40.800 -0.331 0.000 1.097 482 D HN 0.685 nan 8.370 nan 0.000 0.531 483 S N 2.762 118.103 115.700 -0.600 0.000 2.423 483 S HA -0.136 4.331 4.470 -0.005 0.000 0.231 483 S C 1.998 176.516 174.600 -0.136 0.000 1.014 483 S CA 0.828 58.867 58.200 -0.268 0.000 0.965 483 S CB -0.117 63.085 63.200 0.004 0.000 0.785 483 S HN 0.434 nan 8.310 nan 0.000 0.495 484 A N 2.085 124.813 122.820 -0.153 0.000 1.933 484 A HA -0.039 4.279 4.320 -0.005 0.000 0.218 484 A C 2.425 179.964 177.584 -0.076 0.000 1.175 484 A CA 1.982 53.960 52.037 -0.099 0.000 0.628 484 A CB -1.255 17.688 19.000 -0.094 0.000 0.814 484 A HN 0.792 nan 8.150 nan 0.000 0.444 485 T N -4.544 109.954 114.554 -0.094 0.000 3.054 485 T HA 0.167 4.514 4.350 -0.005 0.000 0.255 485 T C 0.580 175.298 174.700 0.031 0.000 1.035 485 T CA 0.418 62.497 62.100 -0.035 0.000 0.941 485 T CB -0.281 68.563 68.868 -0.040 0.000 1.026 485 T HN 0.398 nan 8.240 nan 0.000 0.533 486 N N 1.364 120.080 118.700 0.026 0.000 2.707 486 N HA -0.151 4.586 4.740 -0.005 0.000 0.253 486 N C -1.172 174.586 175.510 0.413 0.000 0.998 486 N CA 1.029 54.239 53.050 0.266 0.000 0.751 486 N CB -1.599 37.147 38.487 0.431 0.000 0.920 486 N HN 0.611 nan 8.380 nan 0.000 0.539 487 T N -0.110 114.540 114.554 0.161 0.000 2.881 487 T HA 0.762 5.109 4.350 -0.005 0.000 0.290 487 T C -0.184 174.648 174.700 0.220 0.000 1.000 487 T CA -0.002 62.249 62.100 0.252 0.000 0.978 487 T CB 1.664 70.588 68.868 0.093 0.000 0.997 487 T HN 0.424 nan 8.240 nan 0.000 0.443 488 A N 2.880 125.939 122.820 0.399 0.000 2.304 488 A HA 0.730 5.047 4.320 -0.005 0.000 0.301 488 A C -0.066 177.431 177.584 -0.146 0.000 1.132 488 A CA -0.620 51.507 52.037 0.150 0.000 0.819 488 A CB 0.688 19.836 19.000 0.247 0.000 1.094 488 A HN 0.708 nan 8.150 nan 0.000 0.492 489 K N 1.844 122.013 120.400 -0.385 0.000 2.323 489 K HA 0.496 4.813 4.320 -0.005 0.000 0.259 489 K C -2.031 174.135 176.600 -0.723 0.000 0.947 489 K CA -0.313 55.721 56.287 -0.421 0.000 0.819 489 K CB 0.861 33.131 32.500 -0.384 0.000 1.109 489 K HN 0.686 nan 8.250 nan 0.000 0.429 490 Y N 2.074 121.998 120.300 -0.627 0.000 2.402 490 Y HA 0.204 4.753 4.550 -0.002 0.000 0.332 490 Y C -0.171 175.298 175.900 -0.718 0.000 0.960 490 Y CA -0.636 56.952 58.100 -0.854 0.000 1.228 490 Y CB 2.012 39.525 38.460 -1.578 0.000 1.120 490 Y HN 0.399 nan 8.280 nan 0.000 0.491 491 T N 4.928 119.278 114.554 -0.340 0.000 2.733 491 T HA 0.317 4.664 4.350 -0.005 0.000 0.294 491 T C -0.286 174.329 174.700 -0.142 0.000 0.956 491 T CA -0.595 61.411 62.100 -0.157 0.000 0.987 491 T CB -0.088 68.737 68.868 -0.071 0.000 0.920 491 T HN 0.176 nan 8.240 nan 0.000 0.470 492 F N 3.250 123.270 119.950 0.116 0.000 2.529 492 F HA 0.227 4.752 4.527 -0.003 0.000 0.365 492 F C 1.893 177.759 175.800 0.111 0.000 1.102 492 F CA -0.463 57.607 58.000 0.117 0.000 1.271 492 F CB 0.235 39.327 39.000 0.154 0.000 1.120 492 F HN 0.555 nan 8.300 nan 0.000 0.579 493 T N -0.719 114.023 114.554 0.313 0.000 2.793 493 T HA 0.092 4.439 4.350 -0.005 0.000 0.299 493 T C 1.173 176.028 174.700 0.258 0.000 1.038 493 T CA -0.440 61.802 62.100 0.236 0.000 0.948 493 T CB 0.387 69.382 68.868 0.212 0.000 1.231 493 T HN 0.600 nan 8.240 nan 0.000 0.538 494 N N -0.614 118.206 118.700 0.199 0.000 2.571 494 N HA -0.121 4.616 4.740 -0.005 0.000 0.189 494 N C 1.283 176.907 175.510 0.191 0.000 1.154 494 N CA 0.304 53.450 53.050 0.159 0.000 0.907 494 N CB -0.976 37.567 38.487 0.094 0.000 0.977 494 N HN 0.742 nan 8.380 nan 0.000 0.449 495 Y N 2.102 122.503 120.300 0.168 0.000 2.151 495 Y HA -0.254 4.293 4.550 -0.004 0.000 0.284 495 Y C 2.273 178.313 175.900 0.234 0.000 1.166 495 Y CA 2.223 60.475 58.100 0.253 0.000 1.163 495 Y CB -0.143 38.480 38.460 0.271 0.000 0.974 495 Y HN 0.079 nan 8.280 nan 0.000 0.511 496 V N -3.036 117.084 119.914 0.342 0.000 3.380 496 V HA -0.054 4.063 4.120 -0.005 0.000 0.268 496 V C 0.924 177.049 176.094 0.052 0.000 1.168 496 V CA 1.796 64.196 62.300 0.167 0.000 1.156 496 V CB -0.324 31.496 31.823 -0.004 0.000 0.785 496 V HN 0.277 nan 8.190 nan 0.000 0.487 497 D N -0.097 120.324 120.400 0.035 0.000 2.379 497 D HA 0.317 4.955 4.640 -0.005 0.000 0.208 497 D C 1.798 178.040 176.300 -0.098 0.000 1.065 497 D CA 0.476 54.464 54.000 -0.019 0.000 0.848 497 D CB 0.800 41.603 40.800 0.006 0.000 0.949 497 D HN 0.506 nan 8.370 nan 0.000 0.509 498 I N -0.627 119.829 120.570 -0.190 0.000 2.556 498 I HA -0.064 4.104 4.170 -0.005 0.000 0.251 498 I C 0.098 175.896 176.117 -0.532 0.000 1.105 498 I CA 0.519 61.561 61.300 -0.431 0.000 1.436 498 I CB 0.262 37.844 38.000 -0.697 0.000 1.139 498 I HN -0.180 nan 8.210 nan 0.000 0.438 499 Y N 1.498 121.660 120.300 -0.231 0.000 2.387 499 Y HA 0.304 4.851 4.550 -0.005 0.000 0.336 499 Y C 0.148 175.997 175.900 -0.085 0.000 1.067 499 Y CA -1.215 56.767 58.100 -0.197 0.000 1.114 499 Y CB 0.646 38.897 38.460 -0.348 0.000 1.208 499 Y HN 0.125 nan 8.280 nan 0.000 0.458 500 N N -0.311 118.452 118.700 0.105 0.000 2.483 500 N HA 0.339 5.076 4.740 -0.005 0.000 0.285 500 N C -0.660 174.891 175.510 0.068 0.000 1.210 500 N CA -0.991 52.094 53.050 0.059 0.000 0.931 500 N CB 0.736 39.234 38.487 0.017 0.000 1.220 500 N HN 0.609 nan 8.380 nan 0.000 0.542 501 N N -0.877 117.843 118.700 0.034 0.000 2.714 501 N HA -0.179 4.558 4.740 -0.005 0.000 0.252 501 N C -1.360 174.173 175.510 0.038 0.000 1.014 501 N CA 0.261 53.324 53.050 0.021 0.000 0.735 501 N CB -1.025 37.468 38.487 0.010 0.000 0.924 501 N HN 0.440 nan 8.380 nan 0.000 0.540 502 V N 1.402 121.358 119.914 0.070 0.000 2.585 502 V HA 0.259 4.376 4.120 -0.005 0.000 0.296 502 V C 1.029 177.147 176.094 0.040 0.000 1.035 502 V CA 0.793 63.168 62.300 0.124 0.000 1.084 502 V CB 0.531 32.482 31.823 0.214 0.000 0.953 502 V HN 0.534 nan 8.190 nan 0.000 0.483 503 R N 3.453 123.917 120.500 -0.059 0.000 2.664 503 R HA 0.793 5.130 4.340 -0.005 0.000 0.266 503 R C -0.377 175.629 176.300 -0.491 0.000 1.046 503 R CA -0.326 55.576 56.100 -0.330 0.000 0.885 503 R CB 1.846 32.024 30.300 -0.203 0.000 1.254 503 R HN 0.919 nan 8.270 nan 0.000 0.465 504 G N 0.433 108.674 108.800 -0.932 0.000 2.356 504 G HA2 0.421 4.378 3.960 -0.005 0.000 0.281 504 G HA3 0.421 4.378 3.960 -0.005 0.000 0.281 504 G C -1.677 172.965 174.900 -0.431 0.000 1.246 504 G CA -0.524 44.261 45.100 -0.525 0.000 0.889 504 G HN 0.587 nan 8.290 nan 0.000 0.486 505 S N -0.810 114.903 115.700 0.022 0.000 2.549 505 S HA 0.879 5.346 4.470 -0.005 0.000 0.280 505 S C -1.201 173.640 174.600 0.403 0.000 1.109 505 S CA -0.471 57.835 58.200 0.178 0.000 0.905 505 S CB 1.656 64.877 63.200 0.035 0.000 1.081 505 S HN 1.381 nan 8.310 nan 0.000 0.477 506 F N -0.562 119.478 119.950 0.150 0.000 2.662 506 F HA 0.911 5.435 4.527 -0.005 0.000 0.312 506 F C -0.565 175.269 175.800 0.057 0.000 1.113 506 F CA -0.966 57.085 58.000 0.084 0.000 0.951 506 F CB 1.011 40.033 39.000 0.036 0.000 1.344 506 F HN 0.575 nan 8.300 nan 0.000 0.462 507 S N 1.127 116.890 115.700 0.105 0.000 2.595 507 S HA 0.921 5.388 4.470 -0.005 0.000 0.281 507 S C -1.722 172.960 174.600 0.137 0.000 1.117 507 S CA -0.764 57.436 58.200 0.000 0.000 0.873 507 S CB 2.106 65.315 63.200 0.014 0.000 1.108 507 S HN 0.819 nan 8.310 nan 0.000 0.477 508 L N 0.767 122.050 121.223 0.100 0.000 2.393 508 L HA 0.609 4.946 4.340 -0.005 0.000 0.260 508 L C -0.869 176.035 176.870 0.058 0.000 1.002 508 L CA -0.652 54.269 54.840 0.136 0.000 0.818 508 L CB 1.726 43.925 42.059 0.234 0.000 1.369 508 L HN 0.696 nan 8.230 nan 0.000 0.412 509 L N 1.297 122.525 121.223 0.008 0.000 2.325 509 L HA 0.806 5.143 4.340 -0.005 0.000 0.279 509 L C 0.004 176.802 176.870 -0.121 0.000 1.054 509 L CA -0.294 54.517 54.840 -0.050 0.000 0.804 509 L CB 1.723 43.732 42.059 -0.084 0.000 1.200 509 L HN 0.823 nan 8.230 nan 0.000 0.436 510 S N 0.269 115.897 115.700 -0.119 0.000 2.588 510 S HA 0.724 5.191 4.470 -0.005 0.000 0.275 510 S C -1.735 172.816 174.600 -0.081 0.000 1.130 510 S CA -0.819 57.245 58.200 -0.226 0.000 0.855 510 S CB 2.160 65.253 63.200 -0.178 0.000 1.116 510 S HN 0.470 nan 8.310 nan 0.000 0.472 511 W N 1.300 122.184 121.300 -0.693 0.000 3.031 511 W HA 0.664 5.320 4.660 -0.005 0.000 0.337 511 W C -2.787 173.244 176.519 -0.814 0.000 1.187 511 W CA -1.983 55.006 57.345 -0.594 0.000 1.166 511 W CB 1.641 30.815 29.460 -0.478 0.000 1.437 511 W HN 0.524 nan 8.180 nan 0.000 0.551 512 P HA 0.213 nan 4.420 nan 0.000 0.277 512 P C -0.603 176.529 177.300 -0.281 0.000 1.240 512 P CA -0.195 62.568 63.100 -0.561 0.000 0.798 512 P CB 0.794 31.908 31.700 -0.977 0.000 0.979 513 F N 1.504 121.476 119.950 0.037 0.000 2.502 513 F HA 0.140 4.664 4.527 -0.006 0.000 0.371 513 F C 1.926 177.763 175.800 0.061 0.000 1.083 513 F CA 0.373 58.452 58.000 0.131 0.000 1.174 513 F CB -0.077 38.996 39.000 0.121 0.000 1.096 513 F HN 0.227 nan 8.300 nan 0.000 0.545 514 K N 1.778 122.328 120.400 0.250 0.000 2.439 514 K HA -0.122 4.195 4.320 -0.005 0.000 0.197 514 K C 1.028 177.672 176.600 0.074 0.000 1.041 514 K CA 0.983 57.343 56.287 0.122 0.000 0.970 514 K CB 0.058 32.616 32.500 0.097 0.000 0.773 514 K HN 0.547 nan 8.250 nan 0.000 0.479 515 E N 0.243 120.518 120.200 0.125 0.000 2.435 515 E HA 0.013 4.361 4.350 -0.005 0.000 0.195 515 E C 1.313 177.949 176.600 0.060 0.000 1.029 515 E CA 0.496 56.930 56.400 0.057 0.000 0.865 515 E CB 0.230 29.957 29.700 0.044 0.000 0.833 515 E HN 0.203 nan 8.360 nan 0.000 0.510 516 L N -0.934 120.366 121.223 0.129 0.000 2.526 516 L HA 0.182 4.520 4.340 -0.005 0.000 0.210 516 L C 0.243 177.220 176.870 0.177 0.000 1.048 516 L CA 0.052 54.992 54.840 0.167 0.000 0.852 516 L CB 0.664 42.868 42.059 0.241 0.000 1.128 516 L HN -0.159 nan 8.230 nan 0.000 0.482 517 V N 1.309 121.307 119.914 0.140 0.000 2.222 517 V HA 0.051 4.168 4.120 -0.005 0.000 0.253 517 V C 1.296 177.453 176.094 0.104 0.000 1.210 517 V CA 0.542 62.878 62.300 0.060 0.000 1.079 517 V CB 0.155 31.871 31.823 -0.178 0.000 1.265 517 V HN 0.441 nan 8.190 nan 0.000 0.494 518 T N -0.757 113.839 114.554 0.069 0.000 3.037 518 T HA 0.100 4.447 4.350 -0.005 0.000 0.251 518 T C 0.747 175.441 174.700 -0.010 0.000 1.079 518 T CA 0.130 62.218 62.100 -0.021 0.000 1.067 518 T CB 0.290 69.137 68.868 -0.035 0.000 0.948 518 T HN 0.477 nan 8.240 nan 0.000 0.496 519 T N 2.697 117.317 114.554 0.109 0.000 2.848 519 T HA 0.425 4.772 4.350 -0.005 0.000 0.285 519 T C -1.292 173.516 174.700 0.181 0.000 0.995 519 T CA -0.781 61.378 62.100 0.098 0.000 0.970 519 T CB 1.708 70.607 68.868 0.051 0.000 0.976 519 T HN 0.098 nan 8.240 nan 0.000 0.441 520 D N 2.806 123.305 120.400 0.165 0.000 2.493 520 D HA 0.111 4.748 4.640 -0.005 0.000 0.240 520 D C 0.813 177.172 176.300 0.097 0.000 1.142 520 D CA 0.601 54.695 54.000 0.156 0.000 0.872 520 D CB 0.456 41.316 40.800 0.098 0.000 1.173 520 D HN 0.600 nan 8.370 nan 0.000 0.467 521 K N -0.014 120.444 120.400 0.095 0.000 3.500 521 K HA -0.266 4.051 4.320 -0.005 0.000 0.313 521 K C 0.408 177.049 176.600 0.069 0.000 1.338 521 K CA 0.545 56.874 56.287 0.069 0.000 0.963 521 K CB -1.055 31.470 32.500 0.042 0.000 1.267 521 K HN 0.612 nan 8.250 nan 0.000 0.448 522 Q N 1.925 121.784 119.800 0.098 0.000 2.274 522 Q HA 0.113 4.450 4.340 -0.005 0.000 0.280 522 Q C -0.501 175.554 176.000 0.091 0.000 1.047 522 Q CA 0.339 56.194 55.803 0.087 0.000 0.907 522 Q CB 0.895 29.694 28.738 0.102 0.000 1.171 522 Q HN 0.164 nan 8.270 nan 0.000 0.381 523 S N 3.615 119.340 115.700 0.042 0.000 2.499 523 S HA 0.515 4.982 4.470 -0.005 0.000 0.279 523 S C -0.670 173.916 174.600 -0.024 0.000 1.219 523 S CA -0.688 57.523 58.200 0.019 0.000 1.062 523 S CB 0.680 63.880 63.200 -0.000 0.000 0.978 523 S HN 0.508 nan 8.310 nan 0.000 0.489 524 V N 3.130 123.017 119.914 -0.044 0.000 2.823 524 V HA 0.787 4.904 4.120 -0.005 0.000 0.312 524 V C -2.780 173.214 176.094 -0.167 0.000 1.072 524 V CA -2.758 59.385 62.300 -0.262 0.000 0.937 524 V CB 1.718 33.134 31.823 -0.679 0.000 1.013 524 V HN 0.718 nan 8.190 nan 0.000 0.430 525 P HA 0.195 nan 4.420 nan 0.000 0.273 525 P C -0.190 177.186 177.300 0.127 0.000 1.428 525 P CA 0.066 63.174 63.100 0.014 0.000 0.995 525 P CB 0.889 32.631 31.700 0.069 0.000 1.286 526 V N 4.520 124.534 119.914 0.167 0.000 2.326 526 V HA 0.276 4.394 4.120 -0.005 0.000 0.249 526 V C 1.357 177.641 176.094 0.317 0.000 1.114 526 V CA 0.072 62.540 62.300 0.280 0.000 1.028 526 V CB -0.008 31.953 31.823 0.231 0.000 1.170 526 V HN 0.590 nan 8.190 nan 0.000 0.494 527 G N 5.770 114.741 108.800 0.285 0.000 2.335 527 G HA2 0.723 4.680 3.960 -0.005 0.000 0.314 527 G HA3 0.723 4.680 3.960 -0.005 0.000 0.314 527 G C -0.528 174.509 174.900 0.227 0.000 1.129 527 G CA -0.473 44.752 45.100 0.208 0.000 0.912 527 G HN 0.737 nan 8.290 nan 0.000 0.443 528 I N -0.840 119.866 120.570 0.227 0.000 3.206 528 I HA 0.864 5.031 4.170 -0.005 0.000 0.313 528 I C -0.674 175.512 176.117 0.115 0.000 1.103 528 I CA -1.033 60.368 61.300 0.170 0.000 0.985 528 I CB 2.650 40.750 38.000 0.167 0.000 1.240 528 I HN 0.256 nan 8.210 nan 0.000 0.464 529 T N 2.236 116.823 114.554 0.054 0.000 2.841 529 T HA 0.568 4.915 4.350 -0.005 0.000 0.285 529 T C -0.756 173.956 174.700 0.020 0.000 0.991 529 T CA -0.439 61.689 62.100 0.046 0.000 0.966 529 T CB 1.846 70.748 68.868 0.057 0.000 0.962 529 T HN 0.431 nan 8.240 nan 0.000 0.438 530 V N 2.618 122.540 119.914 0.013 0.000 2.376 530 V HA 0.622 4.739 4.120 -0.005 0.000 0.287 530 V C 0.711 176.817 176.094 0.020 0.000 1.015 530 V CA -0.579 61.738 62.300 0.029 0.000 0.834 530 V CB 0.727 32.530 31.823 -0.035 0.000 1.001 530 V HN 1.261 nan 8.190 nan 0.000 0.428 531 A N 4.104 127.024 122.820 0.167 0.000 2.783 531 A HA -0.016 4.301 4.320 -0.005 0.000 0.292 531 A C 1.830 179.445 177.584 0.051 0.000 1.495 531 A CA 1.466 53.579 52.037 0.127 0.000 0.787 531 A CB -1.525 17.377 19.000 -0.163 0.000 1.017 531 A HN 2.606 nan 8.150 nan 0.000 0.516 532 G N -2.352 106.491 108.800 0.071 0.000 2.225 532 G HA2 -0.201 3.757 3.960 -0.005 0.000 0.254 532 G HA3 -0.201 3.757 3.960 -0.005 0.000 0.254 532 G C -0.135 174.770 174.900 0.008 0.000 0.988 532 G CA 0.882 46.016 45.100 0.056 0.000 0.625 532 G HN 1.208 nan 8.290 nan 0.000 0.527 533 E N 2.149 122.308 120.200 -0.068 0.000 2.089 533 E HA 0.477 4.824 4.350 -0.005 0.000 0.284 533 E C -0.263 176.319 176.600 -0.030 0.000 1.023 533 E CA -0.460 55.872 56.400 -0.113 0.000 0.819 533 E CB 0.696 30.189 29.700 -0.345 0.000 1.076 533 E HN 0.291 nan 8.360 nan 0.000 0.396 534 D N 1.825 122.236 120.400 0.019 0.000 2.414 534 D HA 0.060 4.697 4.640 -0.005 0.000 0.242 534 D C -0.814 175.553 176.300 0.110 0.000 1.129 534 D CA 0.376 54.410 54.000 0.057 0.000 0.885 534 D CB 0.332 41.161 40.800 0.047 0.000 1.198 534 D HN 0.324 nan 8.370 nan 0.000 0.437 535 Y N 0.357 120.641 120.300 -0.027 0.000 2.470 535 Y HA 0.410 4.957 4.550 -0.005 0.000 0.341 535 Y C -0.920 174.974 175.900 -0.011 0.000 1.021 535 Y CA -0.555 57.507 58.100 -0.065 0.000 1.025 535 Y CB 2.146 40.522 38.460 -0.140 0.000 1.266 535 Y HN 0.253 nan 8.280 nan 0.000 0.448 536 T N 5.442 119.526 114.554 -0.783 0.000 2.909 536 T HA 0.530 4.878 4.350 -0.005 0.000 0.299 536 T C -1.934 172.349 174.700 -0.696 0.000 1.073 536 T CA -0.426 61.387 62.100 -0.477 0.000 0.999 536 T CB 1.538 70.309 68.868 -0.161 0.000 1.098 536 T HN 0.798 nan 8.240 nan 0.000 0.477 537 Q N 2.705 122.349 119.800 -0.260 0.000 2.353 537 Q HA 0.419 4.757 4.340 -0.005 0.000 0.275 537 Q C -1.278 174.760 176.000 0.064 0.000 1.029 537 Q CA -0.885 54.845 55.803 -0.123 0.000 0.848 537 Q CB 1.350 30.035 28.738 -0.088 0.000 1.390 537 Q HN 0.626 nan 8.270 nan 0.000 0.401 538 N N 1.312 120.023 118.700 0.017 0.000 2.497 538 N HA 0.275 5.012 4.740 -0.005 0.000 0.268 538 N C -1.142 174.379 175.510 0.019 0.000 1.171 538 N CA 0.196 53.257 53.050 0.019 0.000 0.948 538 N CB 1.303 39.786 38.487 -0.006 0.000 1.069 538 N HN 0.278 nan 8.380 nan 0.000 0.460 539 V N 3.180 123.090 119.914 -0.007 0.000 2.638 539 V HA 0.445 4.562 4.120 -0.005 0.000 0.306 539 V C 0.210 176.161 176.094 -0.239 0.000 1.052 539 V CA -0.765 61.443 62.300 -0.154 0.000 0.885 539 V CB 1.780 33.466 31.823 -0.229 0.000 0.999 539 V HN 0.447 nan 8.190 nan 0.000 0.424 540 I N 4.535 124.920 120.570 -0.310 0.000 2.353 540 I HA 0.484 4.651 4.170 -0.005 0.000 0.293 540 I C -0.774 175.085 176.117 -0.430 0.000 0.992 540 I CA 0.018 61.196 61.300 -0.204 0.000 1.268 540 I CB 0.960 38.911 38.000 -0.082 0.000 1.387 540 I HN 0.406 nan 8.210 nan 0.000 0.478 541 F N 4.151 124.062 119.950 -0.065 0.000 2.522 541 F HA 0.468 4.993 4.527 -0.004 0.000 0.324 541 F C 0.148 175.865 175.800 -0.138 0.000 1.077 541 F CA -0.649 57.259 58.000 -0.154 0.000 0.944 541 F CB 1.594 40.444 39.000 -0.250 0.000 1.175 541 F HN 0.411 nan 8.300 nan 0.000 0.468 542 N N 1.209 119.878 118.700 -0.051 0.000 2.478 542 N HA 0.250 4.987 4.740 -0.005 0.000 0.291 542 N C -0.942 174.456 175.510 -0.187 0.000 1.090 542 N CA -0.437 52.587 53.050 -0.043 0.000 0.911 542 N CB 0.989 39.502 38.487 0.044 0.000 1.546 542 N HN 0.582 nan 8.380 nan 0.000 0.500 543 Y N 1.918 122.235 120.300 0.029 0.000 2.462 543 Y HA 0.319 4.866 4.550 -0.005 0.000 0.261 543 Y C 1.739 177.663 175.900 0.040 0.000 1.146 543 Y CA 0.289 58.422 58.100 0.055 0.000 1.283 543 Y CB 0.813 39.359 38.460 0.143 0.000 1.090 543 Y HN 0.818 nan 8.280 nan 0.000 0.526 544 G N 1.699 110.545 108.800 0.077 0.000 2.249 544 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.273 544 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.273 544 G C -0.004 174.959 174.900 0.105 0.000 1.036 544 G CA 0.377 45.477 45.100 0.001 0.000 0.824 544 G HN 0.551 nan 8.290 nan 0.000 0.504 545 N N -0.257 118.539 118.700 0.160 0.000 2.441 545 N HA 0.336 5.073 4.740 -0.005 0.000 0.251 545 N C 0.297 175.829 175.510 0.036 0.000 1.242 545 N CA -0.085 53.039 53.050 0.124 0.000 0.898 545 N CB 0.226 38.694 38.487 -0.032 0.000 1.100 545 N HN 0.172 nan 8.380 nan 0.000 0.443 546 R N 1.213 121.724 120.500 0.019 0.000 2.771 546 R HA 0.249 4.586 4.340 -0.005 0.000 0.274 546 R C -0.972 175.297 176.300 -0.053 0.000 0.987 546 R CA -0.620 55.471 56.100 -0.014 0.000 0.908 546 R CB 1.566 31.866 30.300 0.000 0.000 1.213 546 R HN 0.505 nan 8.270 nan 0.000 0.468 547 T N 1.804 116.323 114.554 -0.059 0.000 3.414 547 T HA 0.307 4.654 4.350 -0.005 0.000 0.304 547 T C 0.393 175.056 174.700 -0.062 0.000 1.241 547 T CA -0.380 61.666 62.100 -0.090 0.000 1.076 547 T CB -0.598 68.227 68.868 -0.072 0.000 1.134 547 T HN 0.405 nan 8.240 nan 0.000 0.759 548 V N 1.026 120.897 119.914 -0.071 0.000 3.130 548 V HA 0.576 4.693 4.120 -0.005 0.000 0.310 548 V C -2.482 173.592 176.094 -0.033 0.000 1.158 548 V CA -2.675 59.612 62.300 -0.020 0.000 1.029 548 V CB 1.878 33.711 31.823 0.016 0.000 1.057 548 V HN 0.054 nan 8.190 nan 0.000 0.436 549 P HA -0.031 nan 4.420 nan 0.000 0.215 549 P C 0.158 177.470 177.300 0.021 0.000 1.153 549 P CA 1.486 64.601 63.100 0.026 0.000 0.853 549 P CB 0.221 31.994 31.700 0.121 0.000 0.788 550 V N -0.736 119.229 119.914 0.086 0.000 2.733 550 V HA 0.613 4.730 4.120 -0.005 0.000 0.306 550 V C -1.388 174.731 176.094 0.040 0.000 1.084 550 V CA -0.977 61.362 62.300 0.066 0.000 0.905 550 V CB 1.824 33.748 31.823 0.167 0.000 1.010 550 V HN -0.189 nan 8.190 nan 0.000 0.424 551 I N 5.320 125.884 120.570 -0.009 0.000 2.918 551 I HA 0.839 5.006 4.170 -0.005 0.000 0.301 551 I C -0.821 175.211 176.117 -0.141 0.000 1.312 551 I CA 0.107 61.258 61.300 -0.249 0.000 1.007 551 I CB 2.541 40.417 38.000 -0.206 0.000 1.281 551 I HN 0.897 nan 8.210 nan 0.000 0.440 552 S N 3.445 118.900 115.700 -0.408 0.000 2.607 552 S HA 0.767 5.234 4.470 -0.005 0.000 0.273 552 S C -1.596 172.594 174.600 -0.682 0.000 1.148 552 S CA -0.682 57.337 58.200 -0.303 0.000 0.833 552 S CB 2.318 65.540 63.200 0.038 0.000 1.130 552 S HN 0.686 nan 8.310 nan 0.000 0.470 553 D N -0.316 119.683 120.400 -0.667 0.000 2.599 553 D HA 0.406 5.044 4.640 -0.005 0.000 0.252 553 D C -1.386 174.844 176.300 -0.117 0.000 1.232 553 D CA -0.643 53.071 54.000 -0.477 0.000 0.819 553 D CB 1.949 42.213 40.800 -0.893 0.000 1.401 553 D HN 0.770 nan 8.370 nan 0.000 0.429 554 I N 2.843 123.352 120.570 -0.102 0.000 2.396 554 I HA 0.173 4.341 4.170 -0.005 0.000 0.289 554 I C 0.795 176.794 176.117 -0.196 0.000 1.056 554 I CA -0.148 60.901 61.300 -0.419 0.000 1.365 554 I CB 0.594 38.234 38.000 -0.601 0.000 1.407 554 I HN 0.326 nan 8.210 nan 0.000 0.509 555 N N 6.635 125.205 118.700 -0.217 0.000 2.092 555 N HA -0.081 4.656 4.740 -0.005 0.000 0.189 555 N C -0.598 175.002 175.510 0.150 0.000 1.040 555 N CA 1.791 54.845 53.050 0.006 0.000 0.845 555 N CB 0.092 38.601 38.487 0.036 0.000 1.017 555 N HN 0.659 nan 8.380 nan 0.000 0.426 556 Y N -2.342 117.945 120.300 -0.021 0.000 2.670 556 Y HA 0.645 5.192 4.550 -0.005 0.000 0.334 556 Y C -1.559 174.240 175.900 -0.168 0.000 1.185 556 Y CA -1.615 56.483 58.100 -0.004 0.000 1.053 556 Y CB 0.584 39.071 38.460 0.045 0.000 1.298 556 Y HN -0.096 nan 8.280 nan 0.000 0.459 557 L N 2.284 123.534 121.223 0.045 0.000 2.381 557 L HA 0.897 5.234 4.340 -0.005 0.000 0.268 557 L C -0.417 176.378 176.870 -0.125 0.000 0.997 557 L CA -0.031 54.721 54.840 -0.147 0.000 0.818 557 L CB 2.251 44.210 42.059 -0.167 0.000 1.310 557 L HN 1.116 nan 8.230 nan 0.000 0.416 558 T N 0.082 114.444 114.554 -0.320 0.000 2.888 558 T HA 0.390 4.737 4.350 -0.005 0.000 0.288 558 T C 0.779 175.313 174.700 -0.276 0.000 1.063 558 T CA -0.238 61.662 62.100 -0.334 0.000 1.010 558 T CB 1.436 69.978 68.868 -0.543 0.000 1.214 558 T HN 0.597 nan 8.240 nan 0.000 0.533 559 K N 0.415 120.715 120.400 -0.166 0.000 2.059 559 K HA -0.172 4.145 4.320 -0.005 0.000 0.212 559 K C 1.290 177.851 176.600 -0.065 0.000 1.050 559 K CA 2.376 58.611 56.287 -0.087 0.000 0.927 559 K CB -0.601 31.872 32.500 -0.044 0.000 0.714 559 K HN 0.639 nan 8.250 nan 0.000 0.447 560 D N -1.500 118.869 120.400 -0.052 0.000 2.355 560 D HA 0.144 4.782 4.640 -0.005 0.000 0.206 560 D C 0.035 176.461 176.300 0.209 0.000 1.010 560 D CA 0.501 54.561 54.000 0.100 0.000 0.875 560 D CB 0.348 41.278 40.800 0.217 0.000 0.966 560 D HN 0.307 nan 8.370 nan 0.000 0.512 561 F N -1.085 118.883 119.950 0.031 0.000 2.719 561 F HA 0.698 5.218 4.527 -0.012 0.000 0.309 561 F C -1.695 174.101 175.800 -0.007 0.000 1.138 561 F CA -1.763 56.263 58.000 0.044 0.000 0.943 561 F CB 0.907 39.927 39.000 0.033 0.000 1.304 561 F HN -0.198 nan 8.300 nan 0.000 0.445 562 A N 0.888 123.758 122.820 0.085 0.000 2.311 562 A HA 0.663 4.980 4.320 -0.005 0.000 0.334 562 A C -1.077 176.399 177.584 -0.180 0.000 1.139 562 A CA -0.691 51.177 52.037 -0.282 0.000 0.830 562 A CB 1.389 20.013 19.000 -0.626 0.000 1.234 562 A HN 0.900 nan 8.150 nan 0.000 0.483 563 E N 1.020 120.861 120.200 -0.599 0.000 2.109 563 E HA 0.519 4.867 4.350 -0.005 0.000 0.278 563 E C -1.718 174.611 176.600 -0.451 0.000 0.954 563 E CA -0.196 55.943 56.400 -0.436 0.000 0.779 563 E CB 0.532 29.862 29.700 -0.618 0.000 1.093 563 E HN 0.458 nan 8.360 nan 0.000 0.401 564 F N 1.907 121.765 119.950 -0.153 0.000 2.450 564 F HA 0.342 4.866 4.527 -0.005 0.000 0.332 564 F C 0.279 176.075 175.800 -0.008 0.000 1.093 564 F CA -0.492 57.441 58.000 -0.112 0.000 1.003 564 F CB 2.247 41.169 39.000 -0.130 0.000 1.151 564 F HN 0.222 nan 8.300 nan 0.000 0.474 565 T N 1.408 116.074 114.554 0.185 0.000 2.786 565 T HA 0.394 4.741 4.350 -0.005 0.000 0.283 565 T C -0.495 174.287 174.700 0.136 0.000 0.992 565 T CA -0.671 61.542 62.100 0.188 0.000 0.954 565 T CB 1.070 70.038 68.868 0.168 0.000 0.934 565 T HN 0.440 nan 8.240 nan 0.000 0.440 566 T N 4.021 118.702 114.554 0.211 0.000 2.770 566 T HA 0.424 4.772 4.350 -0.005 0.000 0.283 566 T C -0.976 173.947 174.700 0.372 0.000 0.988 566 T CA -0.553 61.663 62.100 0.193 0.000 0.957 566 T CB 0.304 69.257 68.868 0.142 0.000 0.930 566 T HN 0.332 nan 8.240 nan 0.000 0.443 567 Y N 3.280 123.702 120.300 0.203 0.000 2.326 567 Y HA 0.488 5.035 4.550 -0.005 0.000 0.337 567 Y C 0.164 176.041 175.900 -0.039 0.000 1.023 567 Y CA -1.937 56.249 58.100 0.144 0.000 1.143 567 Y CB 0.635 39.101 38.460 0.010 0.000 1.183 567 Y HN 0.391 nan 8.280 nan 0.000 0.485 568 I N 3.397 124.031 120.570 0.107 0.000 2.406 568 I HA 0.177 4.344 4.170 -0.005 0.000 0.290 568 I C 0.728 176.751 176.117 -0.157 0.000 0.999 568 I CA -0.671 60.515 61.300 -0.191 0.000 1.124 568 I CB 1.283 39.083 38.000 -0.333 0.000 1.289 568 I HN 0.804 nan 8.210 nan 0.000 0.441 569 N N 4.342 122.897 118.700 -0.241 0.000 2.754 569 N HA -0.193 4.544 4.740 -0.005 0.000 0.248 569 N C 0.819 176.222 175.510 -0.178 0.000 1.093 569 N CA 0.298 53.258 53.050 -0.151 0.000 0.699 569 N CB -0.085 38.360 38.487 -0.069 0.000 1.016 569 N HN 0.713 nan 8.380 nan 0.000 0.552 570 Q N -0.075 119.479 119.800 -0.410 0.000 2.234 570 Q HA -0.175 4.162 4.340 -0.005 0.000 0.206 570 Q C 1.757 177.615 176.000 -0.237 0.000 0.980 570 Q CA 1.719 57.172 55.803 -0.584 0.000 0.869 570 Q CB -0.131 28.151 28.738 -0.761 0.000 0.912 570 Q HN 0.640 nan 8.270 nan 0.000 0.436 571 N N 0.570 119.183 118.700 -0.146 0.000 2.520 571 N HA -0.147 4.590 4.740 -0.005 0.000 0.185 571 N C -0.184 175.316 175.510 -0.018 0.000 1.068 571 N CA 0.503 53.516 53.050 -0.061 0.000 0.911 571 N CB -0.002 38.468 38.487 -0.029 0.000 0.961 571 N HN 0.032 nan 8.380 nan 0.000 0.446 572 R N -0.585 119.907 120.500 -0.014 0.000 3.416 572 R HA -0.147 4.190 4.340 -0.005 0.000 0.263 572 R C -0.115 176.220 176.300 0.058 0.000 1.053 572 R CA 0.758 56.876 56.100 0.031 0.000 0.705 572 R CB -2.876 27.448 30.300 0.040 0.000 1.124 572 R HN 0.572 nan 8.270 nan 0.000 0.444 573 A N 0.406 123.259 122.820 0.055 0.000 2.351 573 A HA 0.449 4.767 4.320 -0.005 0.000 0.257 573 A C 0.159 177.828 177.584 0.140 0.000 1.087 573 A CA -0.414 51.687 52.037 0.107 0.000 0.798 573 A CB 0.234 19.298 19.000 0.106 0.000 1.033 573 A HN 0.292 nan 8.150 nan 0.000 0.488 574 F N 2.272 122.262 119.950 0.065 0.000 2.533 574 F HA 0.203 4.727 4.527 -0.004 0.000 0.378 574 F C 0.350 176.212 175.800 0.103 0.000 1.070 574 F CA 0.704 58.749 58.000 0.074 0.000 1.172 574 F CB -0.021 39.016 39.000 0.061 0.000 1.085 574 F HN 0.641 nan 8.300 nan 0.000 0.552 575 N N 3.222 121.702 118.700 -0.367 0.000 2.238 575 N HA 0.530 5.267 4.740 -0.005 0.000 0.302 575 N C -1.173 174.143 175.510 -0.322 0.000 1.072 575 N CA -0.828 52.129 53.050 -0.156 0.000 0.792 575 N CB 2.005 40.484 38.487 -0.014 0.000 1.425 575 N HN 0.563 nan 8.380 nan 0.000 0.478 576 T N -2.546 111.951 114.554 -0.095 0.000 2.901 576 T HA 0.597 4.944 4.350 -0.005 0.000 0.293 576 T C 0.678 175.389 174.700 0.018 0.000 1.084 576 T CA -0.429 61.629 62.100 -0.070 0.000 1.008 576 T CB 1.571 70.434 68.868 -0.008 0.000 1.170 576 T HN 0.679 nan 8.240 nan 0.000 0.509 577 G N 1.232 110.036 108.800 0.007 0.000 2.338 577 G HA2 -0.193 3.765 3.960 -0.005 0.000 0.296 577 G HA3 -0.193 3.765 3.960 -0.005 0.000 0.296 577 G C 0.010 174.939 174.900 0.049 0.000 1.040 577 G CA 0.102 45.213 45.100 0.017 0.000 1.004 577 G HN 0.986 nan 8.290 nan 0.000 0.509 578 S N 0.161 115.902 115.700 0.070 0.000 2.465 578 S HA 0.572 5.039 4.470 -0.005 0.000 0.279 578 S C 0.402 175.084 174.600 0.137 0.000 1.201 578 S CA -0.198 58.115 58.200 0.188 0.000 1.053 578 S CB 1.406 64.725 63.200 0.199 0.000 0.953 578 S HN 0.521 nan 8.310 nan 0.000 0.488 579 K N 1.816 122.340 120.400 0.207 0.000 2.469 579 K HA 0.648 4.965 4.320 -0.005 0.000 0.254 579 K C -1.532 175.198 176.600 0.218 0.000 0.939 579 K CA -0.798 55.566 56.287 0.129 0.000 0.812 579 K CB 2.254 34.791 32.500 0.061 0.000 1.301 579 K HN 0.313 nan 8.250 nan 0.000 0.433 580 V N 2.121 122.100 119.914 0.109 0.000 2.531 580 V HA 0.424 4.541 4.120 -0.005 0.000 0.301 580 V C -0.555 175.563 176.094 0.039 0.000 1.034 580 V CA -0.886 61.478 62.300 0.107 0.000 0.865 580 V CB 1.685 33.531 31.823 0.038 0.000 0.995 580 V HN 0.657 nan 8.190 nan 0.000 0.424 581 R N 4.502 125.034 120.500 0.054 0.000 2.294 581 R HA 0.718 5.055 4.340 -0.005 0.000 0.319 581 R C -1.449 174.864 176.300 0.022 0.000 0.984 581 R CA -0.558 55.556 56.100 0.022 0.000 0.861 581 R CB 0.984 31.304 30.300 0.032 0.000 1.104 581 R HN 0.719 nan 8.270 nan 0.000 0.451 582 L N 3.463 124.689 121.223 0.005 0.000 2.298 582 L HA 0.446 4.784 4.340 -0.005 0.000 0.284 582 L C -0.743 176.209 176.870 0.137 0.000 1.013 582 L CA -0.572 54.302 54.840 0.057 0.000 0.824 582 L CB 2.038 44.129 42.059 0.053 0.000 1.221 582 L HN 0.650 nan 8.230 nan 0.000 0.418 583 S N 1.469 117.214 115.700 0.074 0.000 2.594 583 S HA 0.719 5.186 4.470 -0.005 0.000 0.296 583 S C 0.040 174.641 174.600 0.002 0.000 1.124 583 S CA -0.694 57.545 58.200 0.066 0.000 1.011 583 S CB 2.012 65.238 63.200 0.042 0.000 1.016 583 S HN 0.739 nan 8.310 nan 0.000 0.485 584 G N 1.308 110.113 108.800 0.008 0.000 2.454 584 G HA2 0.644 4.601 3.960 -0.005 0.000 0.329 584 G HA3 0.644 4.601 3.960 -0.005 0.000 0.329 584 G C -1.322 173.592 174.900 0.023 0.000 1.177 584 G CA -0.657 44.441 45.100 -0.002 0.000 0.951 584 G HN 0.567 nan 8.290 nan 0.000 0.485 585 Q N -0.374 119.447 119.800 0.035 0.000 2.310 585 Q HA 0.501 4.838 4.340 -0.005 0.000 0.270 585 Q C 0.611 176.400 176.000 -0.352 0.000 1.025 585 Q CA -0.108 55.657 55.803 -0.063 0.000 0.772 585 Q CB 2.096 30.845 28.738 0.018 0.000 1.253 585 Q HN 1.207 nan 8.270 nan 0.000 0.450 586 G N 1.927 110.283 108.800 -0.740 0.000 2.205 586 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.261 586 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.261 586 G C -0.381 173.927 174.900 -0.986 0.000 0.980 586 G CA -0.029 44.092 45.100 -1.632 0.000 0.632 586 G HN 0.472 nan 8.290 nan 0.000 0.533 587 F N -0.212 119.584 119.950 -0.256 0.000 2.599 587 F HA 0.790 5.313 4.527 -0.007 0.000 0.311 587 F C 0.225 175.898 175.800 -0.211 0.000 1.076 587 F CA -0.902 56.987 58.000 -0.184 0.000 0.937 587 F CB 2.189 41.075 39.000 -0.191 0.000 1.282 587 F HN -0.086 nan 8.300 nan 0.000 0.460 588 K N 1.342 121.723 120.400 -0.033 0.000 2.527 588 K HA 0.540 4.857 4.320 -0.005 0.000 0.260 588 K C -1.744 174.736 176.600 -0.199 0.000 0.937 588 K CA -0.805 55.431 56.287 -0.086 0.000 0.826 588 K CB 2.575 35.077 32.500 0.003 0.000 1.359 588 K HN 0.344 nan 8.250 nan 0.000 0.434 589 F N 0.397 120.382 119.950 0.058 0.000 2.379 589 F HA 0.171 4.695 4.527 -0.005 0.000 0.332 589 F C 1.786 177.604 175.800 0.030 0.000 1.096 589 F CA -0.056 57.967 58.000 0.038 0.000 1.105 589 F CB 1.571 40.580 39.000 0.015 0.000 1.189 589 F HN 0.676 nan 8.300 nan 0.000 0.515 590 T N -3.303 111.384 114.554 0.222 0.000 2.955 590 T HA 0.261 4.608 4.350 -0.005 0.000 0.251 590 T C 0.260 175.018 174.700 0.097 0.000 1.002 590 T CA 0.097 62.272 62.100 0.126 0.000 0.970 590 T CB 0.233 69.150 68.868 0.081 0.000 1.091 590 T HN 0.428 nan 8.240 nan 0.000 0.495 591 S N 0.964 116.728 115.700 0.107 0.000 2.533 591 S HA 0.546 5.013 4.470 -0.005 0.000 0.271 591 S C -2.649 171.961 174.600 0.017 0.000 1.143 591 S CA -1.202 57.026 58.200 0.046 0.000 0.891 591 S CB 1.994 65.214 63.200 0.033 0.000 1.105 591 S HN -0.123 nan 8.310 nan 0.000 0.468 592 P HA -0.035 nan 4.420 nan 0.000 0.222 592 P C 0.513 177.780 177.300 -0.055 0.000 1.147 592 P CA 0.889 63.951 63.100 -0.062 0.000 0.790 592 P CB 0.052 31.716 31.700 -0.060 0.000 0.780 593 D N -0.043 120.337 120.400 -0.033 0.000 2.265 593 D HA -0.159 4.478 4.640 -0.005 0.000 0.208 593 D C 1.407 177.688 176.300 -0.032 0.000 0.977 593 D CA 0.967 54.945 54.000 -0.037 0.000 0.871 593 D CB -0.400 40.382 40.800 -0.030 0.000 0.925 593 D HN 0.385 nan 8.370 nan 0.000 0.485 594 E N -0.356 119.846 120.200 0.003 0.000 2.511 594 E HA 0.082 4.429 4.350 -0.005 0.000 0.196 594 E C 0.281 176.914 176.600 0.054 0.000 1.066 594 E CA 0.235 56.666 56.400 0.051 0.000 0.871 594 E CB 0.456 30.280 29.700 0.206 0.000 0.863 594 E HN 0.297 nan 8.360 nan 0.000 0.520 595 I N 1.050 121.603 120.570 -0.028 0.000 2.499 595 I HA 0.230 4.397 4.170 -0.005 0.000 0.288 595 I C -0.476 175.602 176.117 -0.066 0.000 1.048 595 I CA -0.543 60.724 61.300 -0.056 0.000 1.062 595 I CB 2.074 39.967 38.000 -0.179 0.000 1.238 595 I HN -0.163 nan 8.210 nan 0.000 0.426 596 E N 4.903 125.079 120.200 -0.039 0.000 2.212 596 E HA 0.689 5.036 4.350 -0.005 0.000 0.268 596 E C -1.379 175.179 176.600 -0.069 0.000 0.902 596 E CA -0.851 55.488 56.400 -0.103 0.000 0.779 596 E CB 3.243 32.893 29.700 -0.084 0.000 1.172 596 E HN 0.209 nan 8.360 nan 0.000 0.409 597 V N 2.940 122.708 119.914 -0.243 0.000 2.540 597 V HA 0.420 4.537 4.120 -0.005 0.000 0.302 597 V C -1.342 174.585 176.094 -0.277 0.000 1.035 597 V CA -0.816 61.443 62.300 -0.069 0.000 0.873 597 V CB 0.780 32.607 31.823 0.007 0.000 0.992 597 V HN 0.581 nan 8.190 nan 0.000 0.428 598 Y N 2.054 122.429 120.300 0.125 0.000 2.477 598 Y HA 0.534 5.081 4.550 -0.006 0.000 0.347 598 Y C 0.271 176.035 175.900 -0.225 0.000 0.981 598 Y CA -1.054 57.050 58.100 0.007 0.000 1.033 598 Y CB 1.935 40.441 38.460 0.076 0.000 1.245 598 Y HN 0.456 nan 8.280 nan 0.000 0.455 599 K N 1.895 122.142 120.400 -0.255 0.000 2.218 599 K HA 0.611 4.928 4.320 -0.005 0.000 0.276 599 K C -1.150 175.200 176.600 -0.416 0.000 1.022 599 K CA -0.651 55.260 56.287 -0.626 0.000 0.946 599 K CB 1.257 33.479 32.500 -0.463 0.000 1.000 599 K HN 0.339 nan 8.250 nan 0.000 0.468 600 V N 4.574 124.194 119.914 -0.490 0.000 2.443 600 V HA 0.097 4.215 4.120 -0.005 0.000 0.293 600 V C 0.220 176.129 176.094 -0.309 0.000 1.021 600 V CA -0.515 61.498 62.300 -0.477 0.000 0.848 600 V CB 1.321 32.602 31.823 -0.904 0.000 0.998 600 V HN 0.697 nan 8.190 nan 0.000 0.424 601 L N 4.070 125.151 121.223 -0.236 0.000 2.298 601 L HA 0.393 4.731 4.340 -0.005 0.000 0.209 601 L C 0.770 177.570 176.870 -0.116 0.000 1.084 601 L CA 1.323 56.078 54.840 -0.141 0.000 0.816 601 L CB 0.150 42.142 42.059 -0.111 0.000 0.967 601 L HN 0.621 nan 8.230 nan 0.000 0.460 602 N N 0.080 118.683 118.700 -0.161 0.000 2.417 602 N HA 0.157 4.895 4.740 -0.005 0.000 0.274 602 N C -0.016 175.411 175.510 -0.138 0.000 0.987 602 N CA -0.271 52.706 53.050 -0.122 0.000 0.912 602 N CB 1.211 39.627 38.487 -0.118 0.000 1.177 602 N HN 0.124 nan 8.380 nan 0.000 0.490 603 N N 0.641 119.318 118.700 -0.038 0.000 2.289 603 N HA -0.137 4.600 4.740 -0.005 0.000 0.184 603 N C 1.526 177.033 175.510 -0.004 0.000 1.016 603 N CA 1.027 54.114 53.050 0.062 0.000 0.872 603 N CB 0.214 38.746 38.487 0.075 0.000 0.973 603 N HN 0.558 nan 8.380 nan 0.000 0.433 604 S N 0.540 116.201 115.700 -0.066 0.000 2.442 604 S HA -0.137 4.330 4.470 -0.005 0.000 0.236 604 S C 1.619 176.134 174.600 -0.143 0.000 1.007 604 S CA 0.826 58.976 58.200 -0.083 0.000 0.965 604 S CB -0.219 62.936 63.200 -0.075 0.000 0.773 604 S HN 0.358 nan 8.310 nan 0.000 0.504 605 Q N -0.310 119.350 119.800 -0.234 0.000 2.435 605 Q HA 0.192 4.529 4.340 -0.005 0.000 0.207 605 Q C -0.452 175.268 176.000 -0.466 0.000 0.956 605 Q CA 0.302 55.896 55.803 -0.347 0.000 0.917 605 Q CB -0.157 28.336 28.738 -0.408 0.000 0.997 605 Q HN 0.581 nan 8.270 nan 0.000 0.497 606 F N 2.071 121.776 119.950 -0.408 0.000 2.619 606 F HA 0.125 4.649 4.527 -0.005 0.000 0.350 606 F C 0.431 175.991 175.800 -0.400 0.000 1.259 606 F CA -0.276 57.336 58.000 -0.648 0.000 1.204 606 F CB -0.117 38.461 39.000 -0.703 0.000 1.556 606 F HN -0.200 nan 8.300 nan 0.000 0.650 607 R N 1.758 122.172 120.500 -0.143 0.000 2.522 607 R HA -0.045 4.292 4.340 -0.005 0.000 0.284 607 R C 0.960 177.140 176.300 -0.200 0.000 1.032 607 R CA -0.102 55.914 56.100 -0.141 0.000 1.049 607 R CB 0.441 30.645 30.300 -0.159 0.000 0.956 607 R HN 0.454 nan 8.270 nan 0.000 0.422 608 D N 0.871 121.132 120.400 -0.232 0.000 2.265 608 D HA -0.144 4.494 4.640 -0.005 0.000 0.208 608 D C 1.595 177.516 176.300 -0.632 0.000 0.977 608 D CA 1.694 55.502 54.000 -0.319 0.000 0.871 608 D CB 0.035 40.792 40.800 -0.071 0.000 0.925 608 D HN 0.543 nan 8.370 nan 0.000 0.485 609 S N -0.376 114.826 115.700 -0.830 0.000 2.561 609 S HA -0.094 4.373 4.470 -0.005 0.000 0.225 609 S C 0.910 175.217 174.600 -0.489 0.000 0.977 609 S CA -0.201 57.151 58.200 -1.413 0.000 0.926 609 S CB -0.692 61.954 63.200 -0.924 0.000 0.769 609 S HN 0.239 nan 8.310 nan 0.000 0.533 610 F N 0.798 120.539 119.950 -0.348 0.000 3.057 610 F HA -0.178 4.346 4.527 -0.005 0.000 0.287 610 F C 0.717 176.440 175.800 -0.127 0.000 0.834 610 F CA 0.730 58.562 58.000 -0.279 0.000 1.147 610 F CB -2.182 36.605 39.000 -0.355 0.000 1.245 610 F HN 0.365 nan 8.300 nan 0.000 0.509 611 S N 0.497 116.193 115.700 -0.007 0.000 2.269 611 S HA 0.503 4.970 4.470 -0.005 0.000 0.194 611 S C -2.168 172.367 174.600 -0.109 0.000 1.547 611 S CA -1.445 56.773 58.200 0.031 0.000 1.186 611 S CB 0.598 63.846 63.200 0.080 0.000 1.069 611 S HN -0.130 nan 8.310 nan 0.000 0.473 612 P HA 0.146 nan 4.420 nan 0.000 0.270 612 P C -0.587 176.338 177.300 -0.626 0.000 1.223 612 P CA -0.255 62.499 63.100 -0.578 0.000 0.785 612 P CB 0.404 31.505 31.700 -0.998 0.000 0.923 613 D N 0.727 120.850 120.400 -0.461 0.000 2.558 613 D HA 0.043 4.680 4.640 -0.005 0.000 0.221 613 D C 0.461 176.564 176.300 -0.328 0.000 1.143 613 D CA -0.014 53.809 54.000 -0.294 0.000 1.010 613 D CB -0.787 39.896 40.800 -0.196 0.000 1.068 613 D HN 0.272 nan 8.370 nan 0.000 0.511 614 Y N 1.597 121.768 120.300 -0.216 0.000 2.256 614 Y HA -0.194 4.354 4.550 -0.004 0.000 0.288 614 Y C 2.474 178.276 175.900 -0.164 0.000 1.155 614 Y CA 0.996 58.886 58.100 -0.351 0.000 1.203 614 Y CB -0.072 38.128 38.460 -0.433 0.000 0.980 614 Y HN 0.483 nan 8.280 nan 0.000 0.530 615 A N 0.216 123.063 122.820 0.046 0.000 2.076 615 A HA -0.221 4.096 4.320 -0.005 0.000 0.220 615 A C 1.452 179.043 177.584 0.012 0.000 1.160 615 A CA 1.910 53.972 52.037 0.043 0.000 0.653 615 A CB -0.710 18.302 19.000 0.021 0.000 0.801 615 A HN 0.595 nan 8.150 nan 0.000 0.455 616 N N -1.195 117.482 118.700 -0.037 0.000 2.238 616 N HA 0.387 5.124 4.740 -0.005 0.000 0.222 616 N C -0.772 174.697 175.510 -0.069 0.000 1.133 616 N CA -0.157 52.861 53.050 -0.055 0.000 0.854 616 N CB 0.475 38.914 38.487 -0.080 0.000 1.041 616 N HN 0.333 nan 8.380 nan 0.000 0.510 617 L N 0.150 121.354 121.223 -0.032 0.000 2.334 617 L HA 0.433 4.771 4.340 -0.005 0.000 0.273 617 L C 0.046 176.997 176.870 0.136 0.000 1.013 617 L CA -0.798 54.044 54.840 0.003 0.000 0.816 617 L CB 1.925 43.959 42.059 -0.042 0.000 1.278 617 L HN -0.053 nan 8.230 nan 0.000 0.431 618 T N 1.861 116.458 114.554 0.072 0.000 2.761 618 T HA 0.108 4.455 4.350 -0.005 0.000 0.296 618 T C -0.137 174.606 174.700 0.071 0.000 0.934 618 T CA -0.057 62.076 62.100 0.055 0.000 1.091 618 T CB 0.696 69.553 68.868 -0.019 0.000 0.896 618 T HN 0.454 nan 8.240 nan 0.000 0.515 619 Q N 2.985 122.789 119.800 0.007 0.000 2.261 619 Q HA 0.330 4.668 4.340 -0.005 0.000 0.252 619 Q C -0.743 175.138 176.000 -0.198 0.000 0.915 619 Q CA -0.656 54.975 55.803 -0.287 0.000 0.915 619 Q CB 0.771 29.289 28.738 -0.367 0.000 1.204 619 Q HN 0.440 nan 8.270 nan 0.000 0.421 620 V N 6.369 126.155 119.914 -0.213 0.000 2.381 620 V HA 0.080 4.198 4.120 -0.005 0.000 0.257 620 V C 0.948 176.958 176.094 -0.141 0.000 1.057 620 V CA 0.235 62.472 62.300 -0.105 0.000 1.013 620 V CB 0.206 32.021 31.823 -0.014 0.000 1.069 620 V HN 0.828 nan 8.190 nan 0.000 0.484 621 R N 2.716 123.152 120.500 -0.106 0.000 2.276 621 R HA 0.131 4.469 4.340 -0.005 0.000 0.196 621 R C 0.560 176.814 176.300 -0.077 0.000 0.961 621 R CA 0.139 56.178 56.100 -0.102 0.000 1.024 621 R CB 0.206 30.460 30.300 -0.076 0.000 0.940 621 R HN 0.505 nan 8.270 nan 0.000 0.480 622 N N 1.477 120.140 118.700 -0.062 0.000 2.735 622 N HA 0.185 4.922 4.740 -0.005 0.000 0.312 622 N C -2.508 172.972 175.510 -0.049 0.000 1.843 622 N CA -1.040 51.980 53.050 -0.050 0.000 0.945 622 N CB 1.278 39.744 38.487 -0.036 0.000 1.299 622 N HN 0.096 nan 8.380 nan 0.000 0.489 623 P HA 0.230 nan 4.420 nan 0.000 0.282 623 P C -0.507 176.758 177.300 -0.058 0.000 1.249 623 P CA -0.273 62.792 63.100 -0.058 0.000 0.806 623 P CB 1.464 33.121 31.700 -0.072 0.000 0.984 624 K N 2.741 123.108 120.400 -0.056 0.000 2.228 624 K HA 0.337 4.654 4.320 -0.005 0.000 0.284 624 K C -0.088 176.474 176.600 -0.065 0.000 1.088 624 K CA 0.076 56.331 56.287 -0.053 0.000 0.941 624 K CB -0.323 32.150 32.500 -0.046 0.000 1.158 624 K HN 0.444 nan 8.250 nan 0.000 0.438 625 I N 4.258 124.786 120.570 -0.069 0.000 2.498 625 I HA 0.351 4.518 4.170 -0.005 0.000 0.290 625 I C -0.509 175.563 176.117 -0.075 0.000 1.032 625 I CA -1.046 60.201 61.300 -0.088 0.000 1.073 625 I CB 1.647 39.579 38.000 -0.113 0.000 1.251 625 I HN 0.272 nan 8.210 nan 0.000 0.426 626 I N 6.469 126.993 120.570 -0.077 0.000 2.406 626 I HA 0.379 4.547 4.170 -0.005 0.000 0.290 626 I C -0.158 175.920 176.117 -0.065 0.000 0.999 626 I CA -0.701 60.566 61.300 -0.056 0.000 1.124 626 I CB 1.910 39.887 38.000 -0.038 0.000 1.289 626 I HN 0.309 nan 8.210 nan 0.000 0.441 627 I N 6.259 126.804 120.570 -0.041 0.000 2.312 627 I HA 0.233 4.400 4.170 -0.005 0.000 0.291 627 I C 0.537 176.660 176.117 0.009 0.000 1.031 627 I CA -0.431 60.861 61.300 -0.014 0.000 1.293 627 I CB 0.038 38.048 38.000 0.018 0.000 1.403 627 I HN 0.439 nan 8.210 nan 0.000 0.484 628 N N 3.675 122.388 118.700 0.020 0.000 2.445 628 N HA 0.084 4.821 4.740 -0.005 0.000 0.264 628 N C 1.312 176.844 175.510 0.037 0.000 1.227 628 N CA -0.090 52.974 53.050 0.024 0.000 0.963 628 N CB 0.966 39.468 38.487 0.024 0.000 1.188 628 N HN 0.579 nan 8.380 nan 0.000 0.491 629 S N -0.254 115.463 115.700 0.028 0.000 2.419 629 S HA -0.197 4.271 4.470 -0.005 0.000 0.235 629 S C 0.903 175.525 174.600 0.037 0.000 1.019 629 S CA 1.318 59.535 58.200 0.029 0.000 0.982 629 S CB -0.268 62.945 63.200 0.021 0.000 0.789 629 S HN 0.712 nan 8.310 nan 0.000 0.490 630 D N 0.425 120.850 120.400 0.041 0.000 2.340 630 D HA 0.231 4.869 4.640 -0.005 0.000 0.220 630 D C 1.412 177.749 176.300 0.063 0.000 1.039 630 D CA 0.610 54.637 54.000 0.045 0.000 0.866 630 D CB -0.716 40.108 40.800 0.039 0.000 0.913 630 D HN 0.620 nan 8.370 nan 0.000 0.523 631 G N 0.232 109.082 108.800 0.083 0.000 2.157 631 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.248 631 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.248 631 G C 0.425 175.452 174.900 0.212 0.000 0.979 631 G CA 0.508 45.685 45.100 0.128 0.000 0.650 631 G HN 0.821 nan 8.290 nan 0.000 0.529 632 S N -0.415 115.384 115.700 0.165 0.000 2.645 632 S HA 0.864 5.331 4.470 -0.005 0.000 0.266 632 S C 0.221 174.893 174.600 0.120 0.000 1.258 632 S CA 0.561 58.878 58.200 0.195 0.000 0.990 632 S CB 2.226 65.487 63.200 0.102 0.000 0.967 632 S HN 1.998 nan 8.310 nan 0.000 0.556 633 A N 0.665 123.484 122.820 -0.002 0.000 2.449 633 A HA 0.711 5.028 4.320 -0.005 0.000 0.302 633 A C -0.450 177.049 177.584 -0.141 0.000 1.048 633 A CA -0.802 51.122 52.037 -0.188 0.000 0.708 633 A CB 1.563 20.193 19.000 -0.617 0.000 1.274 633 A HN 0.790 nan 8.150 nan 0.000 0.410 634 T N 1.526 116.013 114.554 -0.112 0.000 2.792 634 T HA 0.545 4.892 4.350 -0.005 0.000 0.280 634 T C -0.714 173.932 174.700 -0.090 0.000 0.990 634 T CA -0.321 61.734 62.100 -0.075 0.000 0.960 634 T CB 1.249 70.094 68.868 -0.038 0.000 0.939 634 T HN 0.521 nan 8.240 nan 0.000 0.439 635 V N 3.349 123.216 119.914 -0.079 0.000 2.357 635 V HA 0.341 4.458 4.120 -0.005 0.000 0.284 635 V C -0.225 175.832 176.094 -0.062 0.000 1.018 635 V CA -0.874 61.376 62.300 -0.083 0.000 0.841 635 V CB 1.534 33.300 31.823 -0.094 0.000 0.991 635 V HN 0.807 nan 8.190 nan 0.000 0.437 636 D N 4.351 124.712 120.400 -0.064 0.000 2.380 636 D HA 0.314 4.952 4.640 -0.005 0.000 0.230 636 D C 0.748 176.989 176.300 -0.097 0.000 1.154 636 D CA -0.091 53.874 54.000 -0.058 0.000 0.859 636 D CB 1.372 42.146 40.800 -0.043 0.000 1.045 636 D HN 0.439 nan 8.370 nan 0.000 0.495 637 L N 2.963 124.103 121.223 -0.138 0.000 2.375 637 L HA 0.236 4.573 4.340 -0.005 0.000 0.215 637 L C 1.693 178.441 176.870 -0.204 0.000 1.108 637 L CA 0.409 55.083 54.840 -0.276 0.000 0.830 637 L CB -0.605 41.159 42.059 -0.492 0.000 0.959 637 L HN 0.667 nan 8.230 nan 0.000 0.457 638 G N 0.544 109.280 108.800 -0.106 0.000 2.525 638 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.248 638 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.248 638 G C -0.678 174.184 174.900 -0.065 0.000 1.238 638 G CA -0.241 44.821 45.100 -0.064 0.000 0.926 638 G HN 0.211 nan 8.290 nan 0.000 0.574 639 D N 1.815 122.185 120.400 -0.049 0.000 2.494 639 D HA 0.374 5.011 4.640 -0.005 0.000 0.217 639 D C 1.837 178.085 176.300 -0.087 0.000 1.153 639 D CA 0.261 54.218 54.000 -0.071 0.000 0.954 639 D CB 0.128 40.909 40.800 -0.033 0.000 1.034 639 D HN 0.685 nan 8.370 nan 0.000 0.518 640 I N -1.062 119.442 120.570 -0.110 0.000 2.928 640 I HA 0.118 4.285 4.170 -0.005 0.000 0.266 640 I C 1.269 177.344 176.117 -0.070 0.000 1.234 640 I CA 0.196 61.485 61.300 -0.018 0.000 1.483 640 I CB -0.189 37.815 38.000 0.007 0.000 1.097 640 I HN 0.297 nan 8.210 nan 0.000 0.455 641 G N 2.462 111.058 108.800 -0.340 0.000 2.574 641 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.286 641 G HA3 -0.418 3.539 3.960 -0.005 0.000 0.286 641 G C 0.699 175.467 174.900 -0.220 0.000 1.212 641 G CA 1.104 45.902 45.100 -0.504 0.000 0.979 641 G HN 0.661 nan 8.290 nan 0.000 0.557 642 T N -0.479 114.100 114.554 0.041 0.000 3.144 642 T HA 0.552 4.900 4.350 -0.005 0.000 0.249 642 T C 1.243 175.983 174.700 0.068 0.000 1.089 642 T CA 0.505 62.657 62.100 0.087 0.000 0.989 642 T CB -0.123 68.833 68.868 0.147 0.000 0.992 642 T HN 0.566 nan 8.240 nan 0.000 0.540 643 L N 1.925 123.189 121.223 0.068 0.000 2.461 643 L HA 0.491 4.828 4.340 -0.005 0.000 0.272 643 L C 1.259 178.201 176.870 0.120 0.000 1.197 643 L CA -0.557 54.321 54.840 0.063 0.000 0.836 643 L CB 0.354 42.446 42.059 0.055 0.000 1.105 643 L HN 0.353 nan 8.230 nan 0.000 0.477 644 G N 1.434 110.287 108.800 0.087 0.000 2.476 644 G HA2 0.404 4.361 3.960 -0.005 0.000 0.286 644 G HA3 0.404 4.361 3.960 -0.005 0.000 0.286 644 G C -1.533 173.414 174.900 0.078 0.000 1.177 644 G CA -0.118 45.130 45.100 0.247 0.000 0.870 644 G HN 0.401 nan 8.290 nan 0.000 0.528 645 Y N -0.846 119.557 120.300 0.172 0.000 2.524 645 Y HA 0.551 5.098 4.550 -0.005 0.000 0.347 645 Y C 0.065 176.084 175.900 0.198 0.000 1.005 645 Y CA -0.641 57.512 58.100 0.089 0.000 1.025 645 Y CB 2.508 40.976 38.460 0.012 0.000 1.275 645 Y HN 0.345 nan 8.280 nan 0.000 0.460 646 I N 4.293 125.062 120.570 0.332 0.000 2.465 646 I HA 0.456 4.624 4.170 -0.005 0.000 0.291 646 I C -1.031 175.352 176.117 0.443 0.000 1.014 646 I CA -0.638 60.921 61.300 0.431 0.000 1.093 646 I CB 1.816 40.032 38.000 0.360 0.000 1.267 646 I HN 0.384 nan 8.210 nan 0.000 0.431 647 I N 6.025 126.818 120.570 0.373 0.000 2.362 647 I HA 0.403 4.571 4.170 -0.005 0.000 0.289 647 I C 0.001 176.286 176.117 0.280 0.000 0.994 647 I CA -0.551 60.913 61.300 0.273 0.000 1.158 647 I CB 1.440 39.529 38.000 0.148 0.000 1.315 647 I HN 0.488 nan 8.210 nan 0.000 0.451 648 R N 5.657 126.307 120.500 0.250 0.000 2.239 648 R HA 0.460 4.798 4.340 -0.005 0.000 0.332 648 R C -0.756 175.615 176.300 0.118 0.000 0.988 648 R CA -0.206 55.997 56.100 0.171 0.000 0.859 648 R CB 1.064 31.339 30.300 -0.041 0.000 1.148 648 R HN 0.791 nan 8.270 nan 0.000 0.482 649 S N 3.169 118.971 115.700 0.171 0.000 2.532 649 S HA 0.456 4.923 4.470 -0.005 0.000 0.301 649 S C -0.512 174.236 174.600 0.248 0.000 1.083 649 S CA -1.010 57.332 58.200 0.236 0.000 1.025 649 S CB 2.153 65.558 63.200 0.340 0.000 1.056 649 S HN 0.611 nan 8.310 nan 0.000 0.494 650 K N 2.211 122.769 120.400 0.263 0.000 2.877 650 K HA 0.352 4.669 4.320 -0.005 0.000 0.176 650 K C -2.752 173.911 176.600 0.106 0.000 1.075 650 K CA -1.857 54.513 56.287 0.138 0.000 0.939 650 K CB 1.080 33.514 32.500 -0.110 0.000 1.237 650 K HN 0.525 nan 8.250 nan 0.000 0.607 651 P HA -0.011 nan 4.420 nan 0.000 0.271 651 P C -0.812 176.499 177.300 0.020 0.000 1.218 651 P CA -0.217 62.594 63.100 -0.481 0.000 0.780 651 P CB 0.660 31.801 31.700 -0.932 0.000 0.901 652 N N 0.798 119.518 118.700 0.034 0.000 2.514 652 N HA 0.124 4.861 4.740 -0.005 0.000 0.277 652 N C 0.367 175.994 175.510 0.195 0.000 1.126 652 N CA 0.071 53.218 53.050 0.162 0.000 0.978 652 N CB 0.477 39.020 38.487 0.094 0.000 1.106 652 N HN 0.439 nan 8.380 nan 0.000 0.461 653 T N -0.542 114.104 114.554 0.155 0.000 2.930 653 T HA 0.249 4.597 4.350 -0.005 0.000 0.306 653 T C 0.635 175.343 174.700 0.013 0.000 1.045 653 T CA -0.522 61.563 62.100 -0.025 0.000 1.134 653 T CB 0.385 69.220 68.868 -0.055 0.000 0.961 653 T HN 0.239 nan 8.240 nan 0.000 0.545 654 L N 4.118 125.321 121.223 -0.033 0.000 2.305 654 L HA 0.346 4.683 4.340 -0.005 0.000 0.281 654 L C -2.039 174.887 176.870 0.094 0.000 1.085 654 L CA -2.495 52.355 54.840 0.017 0.000 0.813 654 L CB 0.743 42.782 42.059 -0.033 0.000 1.157 654 L HN 0.445 nan 8.230 nan 0.000 0.436 655 P HA -0.063 nan 4.420 nan 0.000 0.261 655 P C -0.251 177.093 177.300 0.074 0.000 1.173 655 P CA 0.518 63.659 63.100 0.069 0.000 0.760 655 P CB 0.291 32.019 31.700 0.046 0.000 0.783 656 D N -0.740 119.696 120.400 0.060 0.000 2.946 656 D HA -0.227 4.411 4.640 -0.005 0.000 0.202 656 D C 0.113 176.411 176.300 -0.002 0.000 1.068 656 D CA 0.757 54.768 54.000 0.020 0.000 1.011 656 D CB -1.592 39.212 40.800 0.007 0.000 1.105 656 D HN 0.350 nan 8.370 nan 0.000 0.425 657 F N 1.850 121.731 119.950 -0.114 0.000 2.529 657 F HA 0.292 4.816 4.527 -0.006 0.000 0.365 657 F C 0.434 176.037 175.800 -0.329 0.000 1.102 657 F CA 0.368 58.226 58.000 -0.237 0.000 1.271 657 F CB 0.968 39.770 39.000 -0.331 0.000 1.120 657 F HN -0.183 nan 8.300 nan 0.000 0.579 658 S N 4.434 119.411 115.700 -1.204 0.000 2.776 658 S HA 0.745 5.212 4.470 -0.005 0.000 0.284 658 S C -0.358 173.553 174.600 -1.148 0.000 1.160 658 S CA 0.284 57.927 58.200 -0.928 0.000 1.051 658 S CB 0.374 63.298 63.200 -0.460 0.000 1.037 658 S HN 1.456 nan 8.310 nan 0.000 0.485 659 G N 3.511 111.722 108.800 -0.981 0.000 2.373 659 G HA2 0.149 4.106 3.960 -0.005 0.000 0.250 659 G HA3 0.149 4.106 3.960 -0.005 0.000 0.250 659 G C -1.586 173.222 174.900 -0.154 0.000 1.304 659 G CA -0.711 44.066 45.100 -0.539 0.000 0.948 659 G HN 0.743 nan 8.290 nan 0.000 0.474 660 I N 2.718 123.323 120.570 0.059 0.000 2.281 660 I HA 0.445 4.612 4.170 -0.005 0.000 0.293 660 I C 1.301 177.640 176.117 0.370 0.000 1.085 660 I CA -0.129 61.297 61.300 0.212 0.000 1.257 660 I CB 0.644 38.730 38.000 0.143 0.000 1.430 660 I HN 0.634 nan 8.210 nan 0.000 0.489 661 G N 5.413 114.475 108.800 0.437 0.000 2.527 661 G HA2 0.490 4.448 3.960 -0.005 0.000 0.248 661 G HA3 0.490 4.448 3.960 -0.005 0.000 0.248 661 G C -0.487 174.678 174.900 0.441 0.000 1.231 661 G CA -0.157 45.147 45.100 0.340 0.000 0.838 661 G HN 0.369 nan 8.290 nan 0.000 0.570 662 V N 1.706 121.839 119.914 0.366 0.000 2.808 662 V HA 0.463 4.580 4.120 -0.005 0.000 0.308 662 V C -0.764 175.333 176.094 0.005 0.000 1.099 662 V CA -0.741 61.677 62.300 0.197 0.000 0.920 662 V CB 1.837 33.717 31.823 0.094 0.000 1.014 662 V HN 0.693 nan 8.190 nan 0.000 0.425 663 L N 4.075 125.094 121.223 -0.340 0.000 2.325 663 L HA 0.614 4.952 4.340 -0.005 0.000 0.281 663 L C -0.318 176.354 176.870 -0.330 0.000 1.004 663 L CA -0.085 54.374 54.840 -0.635 0.000 0.823 663 L CB 1.397 42.448 42.059 -1.679 0.000 1.236 663 L HN 0.701 nan 8.230 nan 0.000 0.415 664 K N 3.213 123.507 120.400 -0.176 0.000 2.213 664 K HA 0.565 4.882 4.320 -0.005 0.000 0.270 664 K C -1.046 175.531 176.600 -0.038 0.000 1.002 664 K CA -0.360 55.879 56.287 -0.079 0.000 0.868 664 K CB 1.172 33.652 32.500 -0.034 0.000 1.093 664 K HN 0.654 nan 8.250 nan 0.000 0.454 665 S N 3.390 119.097 115.700 0.012 0.000 2.448 665 S HA 0.142 4.609 4.470 -0.005 0.000 0.320 665 S C -0.982 173.679 174.600 0.103 0.000 1.071 665 S CA -0.637 57.596 58.200 0.056 0.000 1.113 665 S CB 1.063 64.309 63.200 0.076 0.000 0.972 665 S HN 0.647 nan 8.310 nan 0.000 0.465 666 E N 2.913 123.177 120.200 0.106 0.000 2.129 666 E HA 0.263 4.610 4.350 -0.005 0.000 0.268 666 E C -1.691 175.041 176.600 0.221 0.000 0.900 666 E CA -0.622 55.862 56.400 0.141 0.000 0.755 666 E CB 0.754 30.508 29.700 0.090 0.000 1.117 666 E HN 0.579 nan 8.360 nan 0.000 0.410 667 Y N 4.115 124.483 120.300 0.114 0.000 2.331 667 Y HA 0.324 4.872 4.550 -0.004 0.000 0.338 667 Y C -0.839 175.225 175.900 0.274 0.000 0.976 667 Y CA -0.985 57.208 58.100 0.156 0.000 1.137 667 Y CB 1.097 39.631 38.460 0.124 0.000 1.172 667 Y HN 0.439 nan 8.280 nan 0.000 0.478 668 T N 5.248 119.858 114.554 0.093 0.000 2.829 668 T HA 0.814 5.161 4.350 -0.005 0.000 0.280 668 T C -0.957 173.675 174.700 -0.113 0.000 0.999 668 T CA -0.500 61.550 62.100 -0.083 0.000 0.983 668 T CB 1.410 70.252 68.868 -0.043 0.000 0.968 668 T HN 0.593 nan 8.240 nan 0.000 0.446 669 F N -1.640 118.057 119.950 -0.422 0.000 2.817 669 F HA 0.715 5.239 4.527 -0.005 0.000 0.317 669 F C -1.203 174.477 175.800 -0.201 0.000 1.168 669 F CA -1.261 56.531 58.000 -0.347 0.000 0.911 669 F CB 0.732 39.379 39.000 -0.589 0.000 1.337 669 F HN 0.490 nan 8.300 nan 0.000 0.464 670 T N 2.496 117.049 114.554 -0.001 0.000 2.758 670 T HA 0.406 4.753 4.350 -0.005 0.000 0.285 670 T C -0.230 174.561 174.700 0.151 0.000 0.981 670 T CA -0.659 61.420 62.100 -0.034 0.000 0.965 670 T CB 0.610 69.486 68.868 0.014 0.000 0.927 670 T HN 0.813 nan 8.240 nan 0.000 0.448 671 N N 2.297 121.052 118.700 0.091 0.000 2.366 671 N HA 0.058 4.795 4.740 -0.005 0.000 0.277 671 N C 0.887 176.529 175.510 0.220 0.000 1.275 671 N CA -0.834 52.365 53.050 0.248 0.000 0.964 671 N CB 0.057 38.665 38.487 0.201 0.000 1.167 671 N HN 0.675 nan 8.380 nan 0.000 0.568 672 N N -1.566 117.272 118.700 0.230 0.000 2.521 672 N HA -0.051 4.687 4.740 -0.005 0.000 0.188 672 N C 0.137 175.722 175.510 0.125 0.000 1.146 672 N CA 0.150 53.335 53.050 0.226 0.000 0.893 672 N CB -0.037 38.584 38.487 0.223 0.000 0.975 672 N HN 0.421 nan 8.380 nan 0.000 0.451 673 K N 0.744 121.201 120.400 0.095 0.000 2.387 673 K HA 0.121 4.438 4.320 -0.005 0.000 0.198 673 K C -0.022 176.602 176.600 0.041 0.000 1.022 673 K CA -0.166 56.153 56.287 0.052 0.000 1.128 673 K CB 0.002 32.523 32.500 0.035 0.000 0.853 673 K HN 0.214 nan 8.250 nan 0.000 0.523 674 N N 1.528 120.266 118.700 0.064 0.000 2.741 674 N HA -0.188 4.549 4.740 -0.005 0.000 0.250 674 N C -1.089 174.424 175.510 0.004 0.000 1.115 674 N CA 0.318 53.396 53.050 0.047 0.000 0.724 674 N CB -0.159 38.351 38.487 0.038 0.000 1.090 674 N HN 0.267 nan 8.380 nan 0.000 0.558 675 Q N 0.867 120.656 119.800 -0.019 0.000 2.282 675 Q HA 0.313 4.650 4.340 -0.005 0.000 0.260 675 Q C -0.005 175.907 176.000 -0.147 0.000 0.964 675 Q CA -0.534 55.228 55.803 -0.068 0.000 0.880 675 Q CB 1.490 30.189 28.738 -0.065 0.000 1.286 675 Q HN 0.141 nan 8.270 nan 0.000 0.445 676 R N 1.599 122.001 120.500 -0.163 0.000 2.623 676 R HA 0.210 4.547 4.340 -0.005 0.000 0.271 676 R C -0.321 175.760 176.300 -0.365 0.000 1.043 676 R CA 0.239 56.184 56.100 -0.259 0.000 1.083 676 R CB 0.069 30.263 30.300 -0.177 0.000 0.974 676 R HN 0.571 nan 8.270 nan 0.000 0.436 677 D N -0.228 119.791 120.400 -0.635 0.000 2.753 677 D HA 0.349 4.986 4.640 -0.005 0.000 0.224 677 D C -1.307 174.614 176.300 -0.631 0.000 1.213 677 D CA -0.251 53.349 54.000 -0.666 0.000 0.833 677 D CB 1.842 42.123 40.800 -0.866 0.000 1.607 677 D HN 0.293 nan 8.370 nan 0.000 0.463 678 T N 3.077 117.454 114.554 -0.296 0.000 2.841 678 T HA 0.618 4.965 4.350 -0.005 0.000 0.285 678 T C -0.450 174.258 174.700 0.013 0.000 0.991 678 T CA -0.818 61.210 62.100 -0.119 0.000 0.966 678 T CB 1.190 70.017 68.868 -0.069 0.000 0.962 678 T HN 0.151 nan 8.240 nan 0.000 0.438 679 R N 1.352 121.939 120.500 0.145 0.000 2.854 679 R HA 0.922 5.260 4.340 -0.005 0.000 0.271 679 R C -1.103 175.316 176.300 0.199 0.000 0.994 679 R CA -0.974 55.242 56.100 0.192 0.000 0.945 679 R CB 2.321 32.795 30.300 0.290 0.000 1.194 679 R HN 0.723 nan 8.270 nan 0.000 0.476 680 A N 0.614 123.535 122.820 0.168 0.000 2.572 680 A HA 0.617 4.934 4.320 -0.005 0.000 0.295 680 A C -1.816 175.876 177.584 0.181 0.000 1.072 680 A CA -0.582 51.548 52.037 0.154 0.000 0.691 680 A CB 1.913 20.969 19.000 0.093 0.000 1.291 680 A HN 0.837 nan 8.150 nan 0.000 0.404 681 H N -0.132 118.972 119.070 0.056 0.000 2.865 681 H HA 0.727 5.280 4.556 -0.005 0.000 0.362 681 H C -0.658 174.674 175.328 0.006 0.000 1.114 681 H CA 0.406 56.474 56.048 0.032 0.000 1.208 681 H CB 1.792 31.572 29.762 0.029 0.000 1.727 681 H HN 1.099 nan 8.280 nan 0.000 0.534 682 A N 3.175 125.716 122.820 -0.465 0.000 2.355 682 A HA 0.664 4.981 4.320 -0.005 0.000 0.317 682 A C -0.919 176.512 177.584 -0.254 0.000 1.094 682 A CA -0.660 51.230 52.037 -0.245 0.000 0.764 682 A CB 1.381 20.294 19.000 -0.145 0.000 1.230 682 A HN 0.603 nan 8.150 nan 0.000 0.448 683 S N 0.803 116.475 115.700 -0.046 0.000 2.472 683 S HA 0.686 5.153 4.470 -0.005 0.000 0.303 683 S C -0.077 174.628 174.600 0.176 0.000 1.099 683 S CA -0.410 57.849 58.200 0.098 0.000 1.077 683 S CB 1.520 64.869 63.200 0.248 0.000 1.031 683 S HN 0.695 nan 8.310 nan 0.000 0.487 684 S N 2.024 117.837 115.700 0.189 0.000 2.537 684 S HA 0.736 5.203 4.470 -0.005 0.000 0.301 684 S C -0.792 173.977 174.600 0.283 0.000 1.092 684 S CA -0.623 57.714 58.200 0.228 0.000 1.048 684 S CB 1.107 64.403 63.200 0.159 0.000 1.053 684 S HN 0.680 nan 8.310 nan 0.000 0.501 685 I N 2.572 123.359 120.570 0.362 0.000 2.627 685 I HA 0.288 4.455 4.170 -0.005 0.000 0.288 685 I C -1.224 175.154 176.117 0.434 0.000 1.202 685 I CA -0.509 61.011 61.300 0.366 0.000 1.050 685 I CB 1.841 40.059 38.000 0.363 0.000 1.264 685 I HN 0.561 nan 8.210 nan 0.000 0.429 686 Q N 7.748 127.728 119.800 0.302 0.000 2.296 686 Q HA 0.506 4.843 4.340 -0.005 0.000 0.262 686 Q C -1.657 174.554 176.000 0.350 0.000 0.981 686 Q CA 0.376 56.324 55.803 0.242 0.000 0.905 686 Q CB 0.648 29.463 28.738 0.129 0.000 1.186 686 Q HN 0.487 nan 8.270 nan 0.000 0.399 687 F N 0.749 120.778 119.950 0.132 0.000 2.713 687 F HA 0.734 5.259 4.527 -0.004 0.000 0.311 687 F C -1.867 173.966 175.800 0.055 0.000 1.141 687 F CA -1.321 56.733 58.000 0.091 0.000 0.939 687 F CB 1.067 40.129 39.000 0.103 0.000 1.325 687 F HN 0.113 nan 8.300 nan 0.000 0.453 688 V N 3.409 123.402 119.914 0.131 0.000 2.349 688 V HA 0.408 4.526 4.120 -0.005 0.000 0.284 688 V C 1.011 177.212 176.094 0.179 0.000 1.014 688 V CA -0.596 61.699 62.300 -0.009 0.000 0.826 688 V CB 1.082 32.885 31.823 -0.032 0.000 1.009 688 V HN 0.990 nan 8.190 nan 0.000 0.431 689 R N 3.754 124.388 120.500 0.224 0.000 2.105 689 R HA -0.167 4.170 4.340 -0.005 0.000 0.239 689 R C 2.020 178.396 176.300 0.127 0.000 1.135 689 R CA 1.875 58.150 56.100 0.291 0.000 0.967 689 R CB -0.015 30.459 30.300 0.291 0.000 0.861 689 R HN 0.817 nan 8.270 nan 0.000 0.442 690 A N 1.216 124.075 122.820 0.065 0.000 2.125 690 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 690 A C 1.278 178.872 177.584 0.017 0.000 1.156 690 A CA 1.599 53.651 52.037 0.026 0.000 0.671 690 A CB -0.199 18.802 19.000 0.003 0.000 0.794 690 A HN 0.680 nan 8.150 nan 0.000 0.459 691 E N -1.194 119.026 120.200 0.034 0.000 2.758 691 E HA 0.199 4.547 4.350 -0.005 0.000 0.215 691 E C 0.891 177.518 176.600 0.044 0.000 0.985 691 E CA -0.369 56.047 56.400 0.026 0.000 1.102 691 E CB -0.124 29.591 29.700 0.025 0.000 1.042 691 E HN 0.229 nan 8.360 nan 0.000 0.480 692 L N 1.468 122.727 121.223 0.059 0.000 2.141 692 L HA 0.070 4.408 4.340 -0.005 0.000 0.209 692 L C 2.299 179.189 176.870 0.033 0.000 1.094 692 L CA 2.042 56.921 54.840 0.065 0.000 0.763 692 L CB -0.453 41.652 42.059 0.076 0.000 0.908 692 L HN 0.295 nan 8.230 nan 0.000 0.437 693 A N -0.898 121.922 122.820 -0.000 0.000 1.898 693 A HA 0.182 4.499 4.320 -0.005 0.000 0.216 693 A C 1.993 179.670 177.584 0.156 0.000 1.181 693 A CA 1.496 53.544 52.037 0.019 0.000 0.620 693 A CB -0.973 17.902 19.000 -0.209 0.000 0.819 693 A HN 0.845 nan 8.150 nan 0.000 0.442 694 G N -2.594 106.257 108.800 0.085 0.000 2.176 694 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.253 694 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.253 694 G C 0.157 175.207 174.900 0.250 0.000 0.979 694 G CA 0.649 45.843 45.100 0.157 0.000 0.641 694 G HN 1.763 nan 8.290 nan 0.000 0.530 695 F N -2.021 117.957 119.950 0.046 0.000 2.741 695 F HA 0.827 5.345 4.527 -0.016 0.000 0.313 695 F C 0.289 176.125 175.800 0.060 0.000 1.153 695 F CA -0.296 57.740 58.000 0.060 0.000 0.931 695 F CB 0.889 39.916 39.000 0.045 0.000 1.335 695 F HN 0.809 nan 8.300 nan 0.000 0.460 696 G N -0.599 108.246 108.800 0.074 0.000 2.677 696 G HA2 0.711 4.669 3.960 -0.005 0.000 0.283 696 G HA3 0.711 4.669 3.960 -0.005 0.000 0.283 696 G C -1.167 173.849 174.900 0.192 0.000 1.221 696 G CA -0.416 44.672 45.100 -0.021 0.000 0.851 696 G HN 1.643 nan 8.290 nan 0.000 0.504 697 G N -1.652 107.247 108.800 0.165 0.000 2.559 697 G HA2 0.809 4.766 3.960 -0.005 0.000 0.291 697 G HA3 0.809 4.766 3.960 -0.005 0.000 0.291 697 G C -1.468 173.614 174.900 0.303 0.000 1.424 697 G CA 0.177 45.408 45.100 0.218 0.000 0.786 697 G HN 1.749 nan 8.290 nan 0.000 0.485 698 F N -1.747 118.251 119.950 0.079 0.000 2.779 698 F HA 0.941 5.466 4.527 -0.004 0.000 0.316 698 F C 0.014 175.841 175.800 0.045 0.000 1.164 698 F CA -0.527 57.516 58.000 0.070 0.000 0.924 698 F CB 1.327 40.391 39.000 0.105 0.000 1.348 698 F HN 1.326 nan 8.300 nan 0.000 0.467 699 G N -0.938 107.745 108.800 -0.195 0.000 2.634 699 G HA2 0.767 4.724 3.960 -0.005 0.000 0.309 699 G HA3 0.767 4.724 3.960 -0.005 0.000 0.309 699 G C -1.089 173.538 174.900 -0.455 0.000 1.299 699 G CA -0.361 44.349 45.100 -0.649 0.000 0.798 699 G HN 1.832 nan 8.290 nan 0.000 0.490 700 G N -2.132 106.163 108.800 -0.842 0.000 2.428 700 G HA2 0.581 4.538 3.960 -0.005 0.000 0.305 700 G HA3 0.581 4.538 3.960 -0.005 0.000 0.305 700 G C -2.394 172.599 174.900 0.154 0.000 1.260 700 G CA -0.200 44.832 45.100 -0.114 0.000 0.853 700 G HN 1.516 nan 8.290 nan 0.000 0.480 701 Y N -0.366 120.074 120.300 0.234 0.000 2.470 701 Y HA 0.662 5.209 4.550 -0.005 0.000 0.341 701 Y C -1.117 174.910 175.900 0.213 0.000 1.021 701 Y CA -0.925 57.217 58.100 0.071 0.000 1.025 701 Y CB 2.232 40.640 38.460 -0.087 0.000 1.266 701 Y HN 0.527 nan 8.280 nan 0.000 0.448 702 V N 6.162 125.832 119.914 -0.408 0.000 2.604 702 V HA 0.539 4.656 4.120 -0.005 0.000 0.305 702 V C -1.133 174.570 176.094 -0.651 0.000 1.043 702 V CA -0.676 61.395 62.300 -0.382 0.000 0.888 702 V CB 1.242 32.913 31.823 -0.252 0.000 0.995 702 V HN 0.831 nan 8.190 nan 0.000 0.429 703 W N 3.536 124.383 121.300 -0.755 0.000 3.075 703 W HA 0.787 5.445 4.660 -0.004 0.000 0.334 703 W C -2.043 174.172 176.519 -0.507 0.000 1.243 703 W CA -1.392 55.599 57.345 -0.591 0.000 1.170 703 W CB 1.094 30.359 29.460 -0.325 0.000 1.452 703 W HN 0.357 nan 8.180 nan 0.000 0.572 704 F N 2.943 122.761 119.950 -0.220 0.000 2.413 704 F HA 0.132 4.657 4.527 -0.004 0.000 0.359 704 F C 0.868 176.538 175.800 -0.218 0.000 1.122 704 F CA -0.038 57.792 58.000 -0.282 0.000 1.160 704 F CB 0.564 39.484 39.000 -0.134 0.000 1.146 704 F HN 0.320 nan 8.300 nan 0.000 0.514 705 D N 4.278 124.479 120.400 -0.331 0.000 2.545 705 D HA 0.032 4.669 4.640 -0.005 0.000 0.227 705 D C 1.098 177.461 176.300 0.105 0.000 1.150 705 D CA 0.232 54.179 54.000 -0.088 0.000 1.046 705 D CB 0.255 40.892 40.800 -0.271 0.000 1.098 705 D HN 0.477 nan 8.370 nan 0.000 0.502 706 K N 1.060 121.574 120.400 0.191 0.000 2.152 706 K HA -0.166 4.151 4.320 -0.005 0.000 0.206 706 K C 1.148 177.813 176.600 0.107 0.000 1.048 706 K CA 1.120 57.494 56.287 0.145 0.000 0.933 706 K CB -0.005 32.582 32.500 0.145 0.000 0.721 706 K HN 0.341 nan 8.250 nan 0.000 0.447 707 N N -0.074 118.698 118.700 0.119 0.000 2.235 707 N HA -0.017 4.721 4.740 -0.005 0.000 0.209 707 N C -0.581 174.975 175.510 0.076 0.000 1.122 707 N CA 0.037 53.140 53.050 0.088 0.000 0.845 707 N CB 0.042 38.582 38.487 0.087 0.000 1.004 707 N HN -0.038 nan 8.380 nan 0.000 0.499 708 N N 0.294 119.038 118.700 0.074 0.000 2.714 708 N HA -0.186 4.551 4.740 -0.005 0.000 0.250 708 N C -0.537 175.006 175.510 0.054 0.000 1.117 708 N CA 1.428 54.505 53.050 0.045 0.000 0.719 708 N CB -1.352 37.150 38.487 0.025 0.000 1.081 708 N HN 0.731 nan 8.380 nan 0.000 0.557 709 D N -1.865 118.589 120.400 0.089 0.000 2.349 709 D HA 0.274 4.912 4.640 -0.005 0.000 0.214 709 D C 1.435 177.801 176.300 0.111 0.000 1.063 709 D CA 0.677 54.730 54.000 0.090 0.000 0.847 709 D CB -0.398 40.455 40.800 0.088 0.000 0.933 709 D HN 0.378 nan 8.370 nan 0.000 0.513 710 G N -0.350 108.536 108.800 0.143 0.000 2.162 710 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.260 710 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.260 710 G C 0.047 175.131 174.900 0.307 0.000 0.976 710 G CA 0.464 45.675 45.100 0.184 0.000 0.655 710 G HN 0.420 nan 8.290 nan 0.000 0.533 711 V N 0.172 120.272 119.914 0.311 0.000 2.581 711 V HA 0.431 4.548 4.120 -0.005 0.000 0.303 711 V C 0.635 176.850 176.094 0.201 0.000 1.041 711 V CA -0.709 61.719 62.300 0.214 0.000 0.907 711 V CB 1.874 33.762 31.823 0.107 0.000 0.994 711 V HN 0.324 nan 8.190 nan 0.000 0.442 712 Q N 4.031 123.726 119.800 -0.175 0.000 2.815 712 Q HA 0.144 4.481 4.340 -0.005 0.000 0.235 712 Q C 0.020 175.870 176.000 -0.250 0.000 1.354 712 Q CA -0.015 55.442 55.803 -0.577 0.000 0.953 712 Q CB -0.247 28.008 28.738 -0.806 0.000 1.613 712 Q HN 0.778 nan 8.270 nan 0.000 0.572 713 N N 0.418 119.075 118.700 -0.071 0.000 2.536 713 N HA 0.088 4.826 4.740 -0.005 0.000 0.286 713 N C -1.362 174.180 175.510 0.054 0.000 1.577 713 N CA -0.338 52.705 53.050 -0.012 0.000 0.883 713 N CB 0.754 39.252 38.487 0.018 0.000 1.390 713 N HN 0.100 nan 8.380 nan 0.000 0.491 714 D N 0.284 120.731 120.400 0.078 0.000 2.498 714 D HA 0.277 4.914 4.640 -0.005 0.000 0.247 714 D C -0.429 175.951 176.300 0.133 0.000 1.070 714 D CA -0.327 53.770 54.000 0.161 0.000 0.842 714 D CB 2.248 43.244 40.800 0.328 0.000 1.361 714 D HN 0.292 nan 8.370 nan 0.000 0.484 715 S N 1.182 116.952 115.700 0.115 0.000 2.578 715 S HA 0.253 4.721 4.470 -0.005 0.000 0.283 715 S C 0.553 175.221 174.600 0.114 0.000 1.195 715 S CA -0.706 57.550 58.200 0.093 0.000 1.050 715 S CB 1.024 64.262 63.200 0.062 0.000 1.012 715 S HN 0.461 nan 8.310 nan 0.000 0.511 716 N N 0.168 118.932 118.700 0.106 0.000 2.705 716 N HA -0.204 4.533 4.740 -0.005 0.000 0.255 716 N C 0.341 175.941 175.510 0.149 0.000 1.008 716 N CA 0.882 53.996 53.050 0.107 0.000 0.742 716 N CB -1.327 37.201 38.487 0.069 0.000 0.906 716 N HN 0.927 nan 8.380 nan 0.000 0.541 717 A N -1.298 121.654 122.820 0.220 0.000 2.456 717 A HA 0.522 4.840 4.320 -0.005 0.000 0.237 717 A C 0.992 178.784 177.584 0.347 0.000 1.217 717 A CA 0.677 52.911 52.037 0.328 0.000 0.962 717 A CB 0.493 19.746 19.000 0.423 0.000 1.079 717 A HN 0.537 nan 8.150 nan 0.000 0.536 718 A N 0.710 123.682 122.820 0.254 0.000 2.540 718 A HA 0.501 4.818 4.320 -0.005 0.000 0.239 718 A C 0.611 178.239 177.584 0.073 0.000 1.061 718 A CA 0.586 52.690 52.037 0.111 0.000 0.758 718 A CB -0.175 18.929 19.000 0.174 0.000 0.991 718 A HN 1.401 nan 8.150 nan 0.000 0.502 719 A N 2.679 125.412 122.820 -0.144 0.000 2.280 719 A HA 0.624 4.942 4.320 -0.005 0.000 0.320 719 A C 0.555 178.091 177.584 -0.079 0.000 1.366 719 A CA 0.201 52.155 52.037 -0.138 0.000 0.938 719 A CB -0.208 18.417 19.000 -0.625 0.000 1.157 719 A HN 1.916 nan 8.150 nan 0.000 0.536 720 A N 1.766 124.601 122.820 0.025 0.000 2.316 720 A HA 0.634 4.951 4.320 -0.005 0.000 0.284 720 A C 1.335 178.929 177.584 0.016 0.000 1.115 720 A CA 0.260 52.311 52.037 0.024 0.000 0.812 720 A CB 0.035 19.062 19.000 0.046 0.000 1.064 720 A HN 2.582 nan 8.150 nan 0.000 0.489 721 G N 0.487 109.293 108.800 0.011 0.000 2.143 721 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.248 721 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.248 721 G C 0.012 174.910 174.900 -0.004 0.000 0.991 721 G CA 0.202 45.307 45.100 0.008 0.000 0.689 721 G HN 0.640 nan 8.290 nan 0.000 0.522 722 I N 1.846 122.404 120.570 -0.020 0.000 2.416 722 I HA 0.234 4.402 4.170 -0.005 0.000 0.288 722 I C 1.055 177.153 176.117 -0.031 0.000 1.051 722 I CA -0.049 61.234 61.300 -0.028 0.000 1.375 722 I CB 0.539 38.508 38.000 -0.051 0.000 1.407 722 I HN -0.001 nan 8.210 nan 0.000 0.516 723 T N 6.462 121.001 114.554 -0.025 0.000 2.814 723 T HA 0.348 4.695 4.350 -0.005 0.000 0.297 723 T C 0.224 174.854 174.700 -0.116 0.000 0.956 723 T CA -0.245 61.827 62.100 -0.047 0.000 1.123 723 T CB 0.783 69.643 68.868 -0.013 0.000 0.902 723 T HN 0.303 nan 8.240 nan 0.000 0.528 724 V N 5.286 125.083 119.914 -0.195 0.000 2.444 724 V HA 0.422 4.539 4.120 -0.005 0.000 0.294 724 V C -0.217 175.820 176.094 -0.094 0.000 1.022 724 V CA -1.125 60.944 62.300 -0.385 0.000 0.850 724 V CB 1.629 32.993 31.823 -0.765 0.000 0.992 724 V HN 0.766 nan 8.190 nan 0.000 0.426 725 N N 3.454 122.070 118.700 -0.140 0.000 2.362 725 N HA 0.553 5.290 4.740 -0.005 0.000 0.298 725 N C -0.964 174.455 175.510 -0.151 0.000 1.048 725 N CA -0.515 52.507 53.050 -0.048 0.000 0.858 725 N CB 2.689 41.151 38.487 -0.041 0.000 1.218 725 N HN 0.568 nan 8.380 nan 0.000 0.488 726 L N 2.938 124.006 121.223 -0.258 0.000 2.264 726 L HA 0.505 4.842 4.340 -0.005 0.000 0.289 726 L C -1.031 175.768 176.870 -0.119 0.000 1.044 726 L CA -0.262 54.355 54.840 -0.372 0.000 0.807 726 L CB 0.350 41.900 42.059 -0.848 0.000 1.192 726 L HN 0.370 nan 8.230 nan 0.000 0.425 727 L N 3.183 124.386 121.223 -0.034 0.000 2.333 727 L HA 0.571 4.908 4.340 -0.005 0.000 0.269 727 L C -0.546 176.370 176.870 0.077 0.000 1.010 727 L CA -1.235 53.618 54.840 0.021 0.000 0.818 727 L CB 1.771 43.822 42.059 -0.012 0.000 1.306 727 L HN 0.602 nan 8.230 nan 0.000 0.430 728 D N 0.549 120.987 120.400 0.064 0.000 2.377 728 D HA 0.192 4.829 4.640 -0.005 0.000 0.245 728 D C -2.183 174.106 176.300 -0.018 0.000 1.196 728 D CA -2.007 51.998 54.000 0.009 0.000 0.962 728 D CB 0.412 41.233 40.800 0.035 0.000 1.127 728 D HN 0.159 nan 8.370 nan 0.000 0.471 729 P HA -0.071 nan 4.420 nan 0.000 0.228 729 P C 1.007 178.305 177.300 -0.003 0.000 1.151 729 P CA 1.611 64.692 63.100 -0.031 0.000 0.770 729 P CB -0.072 31.607 31.700 -0.035 0.000 0.786 730 T N -5.592 108.974 114.554 0.020 0.000 3.129 730 T HA 0.298 4.645 4.350 -0.005 0.000 0.251 730 T C 1.518 176.244 174.700 0.044 0.000 1.117 730 T CA 0.607 62.733 62.100 0.045 0.000 1.034 730 T CB -0.694 68.226 68.868 0.086 0.000 0.968 730 T HN 0.202 nan 8.240 nan 0.000 0.526 731 G N 1.212 110.029 108.800 0.029 0.000 2.176 731 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.232 731 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.232 731 G C -0.007 174.920 174.900 0.045 0.000 0.986 731 G CA -0.114 44.997 45.100 0.018 0.000 0.643 731 G HN 0.538 nan 8.290 nan 0.000 0.522 732 I N 1.191 121.812 120.570 0.086 0.000 2.588 732 I HA 0.198 4.365 4.170 -0.005 0.000 0.283 732 I C 1.222 177.393 176.117 0.089 0.000 1.119 732 I CA -0.318 61.053 61.300 0.119 0.000 1.419 732 I CB 0.950 39.066 38.000 0.193 0.000 1.394 732 I HN 0.274 nan 8.210 nan 0.000 0.562 733 R N 5.913 126.464 120.500 0.084 0.000 2.267 733 R HA 0.256 4.593 4.340 -0.005 0.000 0.319 733 R C 0.401 176.748 176.300 0.078 0.000 1.067 733 R CA -0.253 55.884 56.100 0.063 0.000 0.936 733 R CB 0.591 30.923 30.300 0.053 0.000 1.006 733 R HN 0.637 nan 8.270 nan 0.000 0.452 734 L N 3.076 124.333 121.223 0.056 0.000 2.357 734 L HA 0.392 4.729 4.340 -0.005 0.000 0.211 734 L C 0.607 177.503 176.870 0.043 0.000 1.075 734 L CA 0.243 55.119 54.840 0.059 0.000 0.830 734 L CB 0.195 42.301 42.059 0.079 0.000 0.996 734 L HN 0.713 nan 8.230 nan 0.000 0.467 735 A N -1.144 121.690 122.820 0.024 0.000 2.601 735 A HA 0.653 4.971 4.320 -0.005 0.000 0.291 735 A C -0.998 176.686 177.584 0.166 0.000 1.075 735 A CA -0.272 51.824 52.037 0.098 0.000 0.671 735 A CB 1.789 20.869 19.000 0.133 0.000 1.277 735 A HN -0.149 nan 8.150 nan 0.000 0.417 736 T N -0.585 114.126 114.554 0.262 0.000 2.894 736 T HA 0.795 5.143 4.350 -0.005 0.000 0.309 736 T C -0.758 174.039 174.700 0.162 0.000 1.208 736 T CA 0.448 62.688 62.100 0.233 0.000 1.016 736 T CB 1.885 70.814 68.868 0.102 0.000 1.192 736 T HN 1.642 nan 8.240 nan 0.000 0.491 737 T N 0.757 115.333 114.554 0.037 0.000 2.731 737 T HA 0.793 5.140 4.350 -0.005 0.000 0.300 737 T C -1.442 173.197 174.700 -0.101 0.000 1.283 737 T CA -0.145 61.880 62.100 -0.125 0.000 1.005 737 T CB 1.529 70.151 68.868 -0.409 0.000 1.420 737 T HN 1.017 nan 8.240 nan 0.000 0.503 738 T N -0.226 114.276 114.554 -0.087 0.000 2.900 738 T HA 0.648 4.995 4.350 -0.005 0.000 0.295 738 T C 0.074 174.767 174.700 -0.011 0.000 1.044 738 T CA -0.556 61.515 62.100 -0.048 0.000 0.995 738 T CB 1.072 69.927 68.868 -0.022 0.000 1.072 738 T HN 0.912 nan 8.240 nan 0.000 0.473 739 T N 0.792 115.356 114.554 0.018 0.000 2.930 739 T HA 0.359 4.706 4.350 -0.005 0.000 0.306 739 T C 0.203 174.932 174.700 0.049 0.000 1.045 739 T CA -0.510 61.635 62.100 0.074 0.000 1.134 739 T CB 0.060 68.964 68.868 0.060 0.000 0.961 739 T HN 0.853 nan 8.240 nan 0.000 0.545 740 D N 1.723 122.167 120.400 0.073 0.000 2.440 740 D HA 0.108 4.745 4.640 -0.005 0.000 0.269 740 D C 1.328 177.670 176.300 0.069 0.000 1.249 740 D CA -1.189 52.848 54.000 0.062 0.000 1.055 740 D CB 0.255 41.095 40.800 0.066 0.000 1.104 740 D HN 0.502 nan 8.370 nan 0.000 0.561 741 I N -0.823 119.787 120.570 0.066 0.000 2.567 741 I HA -0.223 3.944 4.170 -0.005 0.000 0.257 741 I C 1.679 177.854 176.117 0.097 0.000 1.184 741 I CA 1.722 63.063 61.300 0.068 0.000 1.451 741 I CB -0.162 37.871 38.000 0.056 0.000 1.089 741 I HN 0.626 nan 8.210 nan 0.000 0.441 742 T N -2.845 111.793 114.554 0.140 0.000 3.129 742 T HA 0.256 4.603 4.350 -0.005 0.000 0.251 742 T C 1.434 176.254 174.700 0.199 0.000 1.117 742 T CA 0.427 62.658 62.100 0.219 0.000 1.034 742 T CB 0.297 69.359 68.868 0.324 0.000 0.968 742 T HN 0.552 nan 8.240 nan 0.000 0.526 743 G N 0.939 109.781 108.800 0.070 0.000 2.157 743 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.239 743 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.239 743 G C -0.103 174.709 174.900 -0.147 0.000 0.982 743 G CA 0.003 45.026 45.100 -0.128 0.000 0.650 743 G HN 0.711 nan 8.290 nan 0.000 0.527 744 H N -0.695 118.488 119.070 0.188 0.000 2.499 744 H HA 0.643 5.200 4.556 0.002 0.000 0.340 744 H C 0.061 175.461 175.328 0.120 0.000 1.148 744 H CA 0.333 56.477 56.048 0.160 0.000 1.215 744 H CB 1.593 31.403 29.762 0.079 0.000 1.529 744 H HN 0.518 nan 8.280 nan 0.000 0.510 745 Y N 0.286 120.647 120.300 0.101 0.000 2.609 745 Y HA 0.438 4.989 4.550 0.001 0.000 0.342 745 Y C -1.057 174.732 175.900 -0.186 0.000 1.058 745 Y CA -1.121 56.922 58.100 -0.094 0.000 1.055 745 Y CB 1.693 40.066 38.460 -0.144 0.000 1.292 745 Y HN 0.702 nan 8.280 nan 0.000 0.476 746 N N 0.392 118.847 118.700 -0.408 0.000 2.859 746 N HA 0.384 5.121 4.740 -0.005 0.000 0.250 746 N C -2.372 172.733 175.510 -0.675 0.000 1.341 746 N CA -0.592 52.121 53.050 -0.561 0.000 0.881 746 N CB 1.953 40.220 38.487 -0.367 0.000 1.516 746 N HN 0.633 nan 8.380 nan 0.000 0.503 747 F N 0.648 120.349 119.950 -0.415 0.000 2.507 747 F HA 0.324 4.848 4.527 -0.005 0.000 0.328 747 F C -0.198 175.498 175.800 -0.174 0.000 1.136 747 F CA -0.405 57.434 58.000 -0.269 0.000 0.930 747 F CB 1.574 40.396 39.000 -0.297 0.000 1.166 747 F HN 0.484 nan 8.300 nan 0.000 0.436 748 D N 0.151 120.593 120.400 0.070 0.000 2.467 748 D HA 0.298 4.935 4.640 -0.005 0.000 0.245 748 D C -0.133 176.230 176.300 0.104 0.000 1.038 748 D CA -1.174 52.874 54.000 0.080 0.000 1.038 748 D CB 0.672 41.493 40.800 0.035 0.000 1.278 748 D HN 0.412 nan 8.370 nan 0.000 0.564 749 N N -1.404 117.389 118.700 0.155 0.000 2.727 749 N HA -0.164 4.573 4.740 -0.005 0.000 0.249 749 N C -1.213 174.366 175.510 0.116 0.000 1.048 749 N CA 0.328 53.432 53.050 0.090 0.000 0.714 749 N CB -1.324 37.107 38.487 -0.093 0.000 0.959 749 N HN 0.485 nan 8.380 nan 0.000 0.544 750 L N 0.644 121.993 121.223 0.210 0.000 2.276 750 L HA 0.303 4.640 4.340 -0.005 0.000 0.286 750 L C 0.844 177.874 176.870 0.266 0.000 1.061 750 L CA -0.706 54.227 54.840 0.155 0.000 0.807 750 L CB 1.161 43.230 42.059 0.018 0.000 1.177 750 L HN 0.092 nan 8.230 nan 0.000 0.429 751 T N 2.508 117.219 114.554 0.262 0.000 2.934 751 T HA -0.019 4.329 4.350 -0.005 0.000 0.306 751 T C 0.451 175.338 174.700 0.311 0.000 1.042 751 T CA -0.044 62.220 62.100 0.273 0.000 1.145 751 T CB -0.173 68.820 68.868 0.208 0.000 0.982 751 T HN 0.549 nan 8.240 nan 0.000 0.544 752 N N 1.480 120.317 118.700 0.230 0.000 2.356 752 N HA 0.343 5.080 4.740 -0.005 0.000 0.252 752 N C 0.566 176.165 175.510 0.148 0.000 1.241 752 N CA 0.332 53.489 53.050 0.179 0.000 0.861 752 N CB 0.306 38.855 38.487 0.104 0.000 1.075 752 N HN 0.879 nan 8.380 nan 0.000 0.461 753 G N 1.370 110.248 108.800 0.130 0.000 2.343 753 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.289 753 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.289 753 G C -1.761 173.072 174.900 -0.111 0.000 1.295 753 G CA -0.968 44.103 45.100 -0.048 0.000 0.869 753 G HN 0.605 nan 8.290 nan 0.000 0.522 754 N N -0.317 118.209 118.700 -0.289 0.000 2.430 754 N HA 0.682 5.420 4.740 -0.005 0.000 0.292 754 N C -1.417 173.830 175.510 -0.438 0.000 1.051 754 N CA -0.352 52.578 53.050 -0.200 0.000 0.917 754 N CB 1.504 39.934 38.487 -0.094 0.000 1.164 754 N HN 0.446 nan 8.380 nan 0.000 0.484 755 Y N 0.452 120.717 120.300 -0.057 0.000 2.605 755 Y HA 0.507 5.056 4.550 -0.002 0.000 0.343 755 Y C -0.473 175.327 175.900 -0.167 0.000 1.036 755 Y CA -1.063 56.974 58.100 -0.105 0.000 1.065 755 Y CB 1.426 39.803 38.460 -0.139 0.000 1.288 755 Y HN 0.117 nan 8.280 nan 0.000 0.481 756 L N 2.116 123.328 121.223 -0.017 0.000 2.334 756 L HA 0.766 5.104 4.340 -0.005 0.000 0.276 756 L C -1.102 175.720 176.870 -0.079 0.000 1.014 756 L CA -1.246 53.504 54.840 -0.150 0.000 0.815 756 L CB 1.596 43.539 42.059 -0.193 0.000 1.268 756 L HN 0.261 nan 8.230 nan 0.000 0.428 757 V N 1.420 121.302 119.914 -0.053 0.000 2.350 757 V HA 0.313 4.430 4.120 -0.005 0.000 0.285 757 V C -0.165 175.883 176.094 -0.077 0.000 1.014 757 V CA -0.561 61.717 62.300 -0.036 0.000 0.831 757 V CB 1.393 33.311 31.823 0.158 0.000 1.000 757 V HN 0.781 nan 8.190 nan 0.000 0.433 758 E N 4.115 124.193 120.200 -0.203 0.000 2.175 758 E HA 0.575 4.922 4.350 -0.005 0.000 0.278 758 E C -1.668 174.741 176.600 -0.319 0.000 0.969 758 E CA -0.610 55.730 56.400 -0.101 0.000 0.796 758 E CB 1.209 30.884 29.700 -0.040 0.000 1.104 758 E HN 0.528 nan 8.360 nan 0.000 0.395 759 F N 3.199 123.182 119.950 0.056 0.000 2.444 759 F HA 0.283 4.806 4.527 -0.006 0.000 0.342 759 F C -0.167 175.661 175.800 0.048 0.000 1.121 759 F CA -0.946 57.055 58.000 0.002 0.000 0.997 759 F CB 1.690 40.663 39.000 -0.046 0.000 1.130 759 F HN 0.164 nan 8.300 nan 0.000 0.454 760 V N 5.308 125.303 119.914 0.135 0.000 2.432 760 V HA 0.165 4.282 4.120 -0.005 0.000 0.271 760 V C 0.428 176.583 176.094 0.102 0.000 1.046 760 V CA -0.648 61.725 62.300 0.122 0.000 0.945 760 V CB 0.666 32.529 31.823 0.066 0.000 0.992 760 V HN 0.579 nan 8.190 nan 0.000 0.471 761 M N 7.401 127.073 119.600 0.121 0.000 2.219 761 M HA 0.313 4.791 4.480 -0.005 0.000 0.353 761 M C -2.011 174.341 176.300 0.088 0.000 1.304 761 M CA -2.215 53.127 55.300 0.070 0.000 1.115 761 M CB 0.137 32.783 32.600 0.078 0.000 1.664 761 M HN 0.355 nan 8.290 nan 0.000 0.459 762 P HA 0.092 nan 4.420 nan 0.000 0.269 762 P C -0.363 177.075 177.300 0.230 0.000 1.215 762 P CA -0.268 62.906 63.100 0.124 0.000 0.780 762 P CB 0.368 32.112 31.700 0.074 0.000 0.898 763 E N 0.736 121.047 120.200 0.185 0.000 2.558 763 E HA 0.144 4.491 4.350 -0.005 0.000 0.255 763 E C 1.089 177.800 176.600 0.185 0.000 0.968 763 E CA 1.046 57.538 56.400 0.153 0.000 0.939 763 E CB -0.635 29.126 29.700 0.101 0.000 0.921 763 E HN 0.779 nan 8.360 nan 0.000 0.477 764 G N 3.222 112.063 108.800 0.069 0.000 2.179 764 G HA2 -0.298 3.660 3.960 -0.005 0.000 0.260 764 G HA3 -0.298 3.660 3.960 -0.005 0.000 0.260 764 G C -0.580 174.149 174.900 -0.285 0.000 0.977 764 G CA 0.369 45.408 45.100 -0.102 0.000 0.641 764 G HN 0.515 nan 8.290 nan 0.000 0.533 765 Y N 0.223 120.521 120.300 -0.003 0.000 2.487 765 Y HA 0.750 5.298 4.550 -0.003 0.000 0.337 765 Y C 0.845 176.677 175.900 -0.112 0.000 1.076 765 Y CA -0.665 57.414 58.100 -0.035 0.000 1.115 765 Y CB 1.451 39.915 38.460 0.007 0.000 1.235 765 Y HN 0.403 nan 8.280 nan 0.000 0.468 766 I N -0.841 119.706 120.570 -0.039 0.000 3.074 766 I HA 0.722 4.890 4.170 -0.005 0.000 0.310 766 I C -3.084 172.849 176.117 -0.306 0.000 1.153 766 I CA -3.214 57.935 61.300 -0.253 0.000 0.993 766 I CB 2.403 40.290 38.000 -0.189 0.000 1.237 766 I HN 0.233 nan 8.210 nan 0.000 0.443 767 P HA 0.105 nan 4.420 nan 0.000 0.269 767 P C -0.129 177.034 177.300 -0.228 0.000 1.209 767 P CA 0.123 63.008 63.100 -0.357 0.000 0.776 767 P CB 0.642 32.145 31.700 -0.328 0.000 0.876 768 T N 1.563 115.971 114.554 -0.243 0.000 2.667 768 T HA 0.045 4.392 4.350 -0.005 0.000 0.305 768 T C 0.138 174.790 174.700 -0.081 0.000 1.022 768 T CA -0.491 61.514 62.100 -0.159 0.000 0.995 768 T CB -0.003 68.740 68.868 -0.208 0.000 1.026 768 T HN 0.455 nan 8.240 nan 0.000 0.527 769 Q N 1.286 121.069 119.800 -0.029 0.000 2.263 769 Q HA 0.388 4.726 4.340 -0.005 0.000 0.289 769 Q C -0.329 175.688 176.000 0.027 0.000 1.061 769 Q CA -0.483 55.326 55.803 0.010 0.000 0.927 769 Q CB 0.235 28.989 28.738 0.026 0.000 1.154 769 Q HN 0.597 nan 8.270 nan 0.000 0.378 770 A N 4.043 126.887 122.820 0.041 0.000 2.316 770 A HA 0.271 4.589 4.320 -0.005 0.000 0.284 770 A C 0.145 177.771 177.584 0.070 0.000 1.115 770 A CA -0.542 51.530 52.037 0.058 0.000 0.812 770 A CB 0.295 19.337 19.000 0.070 0.000 1.064 770 A HN 0.993 nan 8.150 nan 0.000 0.489 771 N N 0.451 119.201 118.700 0.083 0.000 2.735 771 N HA -0.182 4.555 4.740 -0.005 0.000 0.248 771 N C 0.838 176.389 175.510 0.068 0.000 1.083 771 N CA 1.286 54.382 53.050 0.077 0.000 0.703 771 N CB -1.545 36.983 38.487 0.067 0.000 1.005 771 N HN 1.003 nan 8.380 nan 0.000 0.550 772 S N -2.796 112.950 115.700 0.077 0.000 2.548 772 S HA 0.159 4.626 4.470 -0.005 0.000 0.215 772 S C 0.828 175.465 174.600 0.061 0.000 0.976 772 S CA 0.965 59.205 58.200 0.067 0.000 0.908 772 S CB 1.211 64.454 63.200 0.073 0.000 0.781 772 S HN 0.446 nan 8.310 nan 0.000 0.519 773 T N -0.316 114.276 114.554 0.064 0.000 2.645 773 T HA 0.449 4.796 4.350 -0.005 0.000 0.300 773 T C -0.969 173.757 174.700 0.044 0.000 1.210 773 T CA -0.217 61.913 62.100 0.050 0.000 1.034 773 T CB 0.999 69.897 68.868 0.050 0.000 1.537 773 T HN 0.162 nan 8.240 nan 0.000 0.492 774 V N 2.141 122.072 119.914 0.030 0.000 2.928 774 V HA 0.097 4.215 4.120 -0.005 0.000 0.307 774 V C 1.095 177.207 176.094 0.030 0.000 1.105 774 V CA 0.943 63.258 62.300 0.024 0.000 1.223 774 V CB 0.970 32.799 31.823 0.011 0.000 0.930 774 V HN 0.997 nan 8.190 nan 0.000 0.499 775 D N 2.350 122.770 120.400 0.033 0.000 2.378 775 D HA -0.077 4.560 4.640 -0.005 0.000 0.227 775 D C 1.279 177.605 176.300 0.044 0.000 1.012 775 D CA 1.176 55.204 54.000 0.047 0.000 0.905 775 D CB 0.051 40.880 40.800 0.048 0.000 0.895 775 D HN 0.894 nan 8.370 nan 0.000 0.532 776 D N -1.005 119.406 120.400 0.019 0.000 2.349 776 D HA -0.004 4.633 4.640 -0.005 0.000 0.214 776 D C 0.914 177.192 176.300 -0.037 0.000 1.063 776 D CA 0.091 54.091 54.000 0.000 0.000 0.847 776 D CB 0.087 40.879 40.800 -0.014 0.000 0.933 776 D HN 0.103 nan 8.370 nan 0.000 0.513 777 K N 0.452 120.835 120.400 -0.028 0.000 2.477 777 K HA 0.092 4.409 4.320 -0.005 0.000 0.208 777 K C -0.032 176.558 176.600 -0.017 0.000 1.117 777 K CA -0.333 55.907 56.287 -0.078 0.000 1.039 777 K CB 1.103 33.562 32.500 -0.069 0.000 0.937 777 K HN 0.172 nan 8.250 nan 0.000 0.570 778 D N -0.092 120.351 120.400 0.073 0.000 2.529 778 D HA 0.105 4.742 4.640 -0.005 0.000 0.273 778 D C -0.388 176.107 176.300 0.324 0.000 1.197 778 D CA -0.544 53.563 54.000 0.179 0.000 1.070 778 D CB 1.159 42.036 40.800 0.129 0.000 1.134 778 D HN -0.207 nan 8.370 nan 0.000 0.590 779 S N -1.361 114.528 115.700 0.314 0.000 2.451 779 S HA 0.276 4.743 4.470 -0.005 0.000 0.301 779 S C -0.260 174.410 174.600 0.116 0.000 1.116 779 S CA -0.710 57.625 58.200 0.224 0.000 1.093 779 S CB 0.761 63.988 63.200 0.044 0.000 1.017 779 S HN 0.339 nan 8.310 nan 0.000 0.482 780 D N 2.706 123.163 120.400 0.094 0.000 2.369 780 D HA 0.131 4.768 4.640 -0.005 0.000 0.211 780 D C -0.029 176.336 176.300 0.108 0.000 1.077 780 D CA 0.356 54.424 54.000 0.113 0.000 0.842 780 D CB 0.586 41.482 40.800 0.161 0.000 0.947 780 D HN 0.286 nan 8.370 nan 0.000 0.509 781 V N 2.287 122.226 119.914 0.042 0.000 2.432 781 V HA 0.255 4.372 4.120 -0.005 0.000 0.275 781 V C 0.528 176.701 176.094 0.132 0.000 1.043 781 V CA -0.609 61.743 62.300 0.086 0.000 0.925 781 V CB 1.507 33.308 31.823 -0.037 0.000 0.985 781 V HN -0.051 nan 8.190 nan 0.000 0.466 782 V N 2.234 122.274 119.914 0.209 0.000 3.001 782 V HA 0.645 4.763 4.120 -0.005 0.000 0.314 782 V C -0.724 175.587 176.094 0.361 0.000 1.099 782 V CA -1.072 61.376 62.300 0.247 0.000 0.989 782 V CB 1.972 33.903 31.823 0.180 0.000 1.040 782 V HN 0.555 nan 8.190 nan 0.000 0.434 783 F N 2.372 122.456 119.950 0.224 0.000 2.438 783 F HA 0.604 5.128 4.527 -0.005 0.000 0.360 783 F C 0.233 176.060 175.800 0.045 0.000 1.118 783 F CA 0.055 58.116 58.000 0.102 0.000 1.164 783 F CB 0.145 39.181 39.000 0.059 0.000 1.131 783 F HN 0.895 nan 8.300 nan 0.000 0.527 784 E N 5.429 125.375 120.200 -0.423 0.000 2.278 784 E HA 0.216 4.563 4.350 -0.005 0.000 0.272 784 E C -0.562 175.786 176.600 -0.420 0.000 0.890 784 E CA -0.664 55.559 56.400 -0.294 0.000 0.770 784 E CB 0.724 30.395 29.700 -0.049 0.000 1.212 784 E HN 0.655 nan 8.360 nan 0.000 0.415 785 N N 3.116 121.602 118.700 -0.358 0.000 2.716 785 N HA -0.234 4.503 4.740 -0.005 0.000 0.250 785 N C 0.548 175.840 175.510 -0.363 0.000 1.033 785 N CA 1.630 54.516 53.050 -0.273 0.000 0.727 785 N CB -1.375 37.028 38.487 -0.141 0.000 0.950 785 N HN 0.987 nan 8.380 nan 0.000 0.541 786 G N -1.459 106.933 108.800 -0.680 0.000 2.159 786 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.256 786 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.256 786 G C 0.083 174.689 174.900 -0.491 0.000 0.977 786 G CA 0.635 45.403 45.100 -0.553 0.000 0.652 786 G HN 0.628 nan 8.290 nan 0.000 0.531 787 R N -1.401 118.714 120.500 -0.641 0.000 2.795 787 R HA 0.534 4.871 4.340 -0.005 0.000 0.275 787 R C -1.251 174.925 176.300 -0.207 0.000 0.981 787 R CA -0.981 54.949 56.100 -0.284 0.000 0.917 787 R CB 1.137 31.354 30.300 -0.138 0.000 1.202 787 R HN 0.061 nan 8.270 nan 0.000 0.469 788 Y N 2.994 123.395 120.300 0.168 0.000 2.595 788 Y HA 0.331 4.879 4.550 -0.005 0.000 0.347 788 Y C 0.378 176.388 175.900 0.183 0.000 1.025 788 Y CA -0.598 57.631 58.100 0.214 0.000 1.295 788 Y CB 0.024 38.625 38.460 0.234 0.000 1.147 788 Y HN 0.375 nan 8.280 nan 0.000 0.515 789 I N -0.301 120.435 120.570 0.276 0.000 2.934 789 I HA 1.047 5.214 4.170 -0.005 0.000 0.306 789 I C -0.788 175.458 176.117 0.215 0.000 1.110 789 I CA -1.408 60.013 61.300 0.201 0.000 1.019 789 I CB 2.278 40.286 38.000 0.014 0.000 1.227 789 I HN 0.334 nan 8.210 nan 0.000 0.434 790 A N 2.352 125.306 122.820 0.224 0.000 2.350 790 A HA 0.680 4.998 4.320 -0.005 0.000 0.318 790 A C -1.012 176.616 177.584 0.074 0.000 1.132 790 A CA -0.605 51.557 52.037 0.209 0.000 0.811 790 A CB 0.988 20.159 19.000 0.285 0.000 1.313 790 A HN 0.855 nan 8.150 nan 0.000 0.454 791 H N -0.479 118.632 119.070 0.069 0.000 2.472 791 H HA 0.599 5.152 4.556 -0.005 0.000 0.335 791 H C -1.151 174.166 175.328 -0.019 0.000 1.136 791 H CA -0.226 55.835 56.048 0.022 0.000 1.264 791 H CB 1.892 31.663 29.762 0.015 0.000 1.486 791 H HN 0.409 nan 8.280 nan 0.000 0.517 792 V N 2.523 122.453 119.914 0.026 0.000 2.808 792 V HA 0.236 4.354 4.120 -0.005 0.000 0.308 792 V C -0.706 175.391 176.094 0.005 0.000 1.099 792 V CA -0.382 61.866 62.300 -0.086 0.000 0.920 792 V CB 2.503 34.040 31.823 -0.476 0.000 1.014 792 V HN 0.829 nan 8.190 nan 0.000 0.425 793 T N 7.445 122.009 114.554 0.017 0.000 2.779 793 T HA 0.586 4.934 4.350 -0.005 0.000 0.280 793 T C -0.559 174.182 174.700 0.069 0.000 0.987 793 T CA -0.272 61.865 62.100 0.061 0.000 0.966 793 T CB 0.918 69.809 68.868 0.037 0.000 0.933 793 T HN 0.423 nan 8.240 nan 0.000 0.442 794 I N 3.696 124.352 120.570 0.144 0.000 2.321 794 I HA 0.440 4.607 4.170 -0.005 0.000 0.291 794 I C 0.317 176.493 176.117 0.098 0.000 0.998 794 I CA -0.491 60.892 61.300 0.138 0.000 1.227 794 I CB 1.168 39.303 38.000 0.226 0.000 1.368 794 I HN 0.598 nan 8.210 nan 0.000 0.466 795 K N 5.428 125.857 120.400 0.048 0.000 2.803 795 K HA 0.216 4.534 4.320 -0.005 0.000 0.229 795 K C -0.893 175.691 176.600 -0.027 0.000 1.084 795 K CA -0.259 56.038 56.287 0.017 0.000 1.063 795 K CB 0.384 32.893 32.500 0.015 0.000 1.254 795 K HN 0.477 nan 8.250 nan 0.000 0.551 796 D N 0.545 120.897 120.400 -0.081 0.000 2.837 796 D HA -0.221 4.416 4.640 -0.005 0.000 0.230 796 D C -1.028 175.182 176.300 -0.151 0.000 1.152 796 D CA 1.688 55.583 54.000 -0.174 0.000 0.736 796 D CB -0.482 40.251 40.800 -0.112 0.000 1.084 796 D HN 0.603 nan 8.370 nan 0.000 0.429 797 A N 0.098 122.854 122.820 -0.105 0.000 2.572 797 A HA 0.609 4.926 4.320 -0.005 0.000 0.295 797 A C -0.201 177.371 177.584 -0.021 0.000 1.072 797 A CA -0.291 51.711 52.037 -0.059 0.000 0.691 797 A CB 1.476 20.466 19.000 -0.017 0.000 1.291 797 A HN 0.010 nan 8.150 nan 0.000 0.404 798 D N -0.492 119.907 120.400 -0.001 0.000 2.563 798 D HA 0.036 4.674 4.640 -0.005 0.000 0.237 798 D C 0.179 176.511 176.300 0.054 0.000 1.282 798 D CA 0.132 54.159 54.000 0.045 0.000 0.816 798 D CB -0.251 40.571 40.800 0.035 0.000 1.066 798 D HN 0.393 nan 8.370 nan 0.000 0.501 799 N N -0.214 118.514 118.700 0.047 0.000 2.299 799 N HA 0.011 4.748 4.740 -0.005 0.000 0.187 799 N C 0.507 176.058 175.510 0.069 0.000 1.099 799 N CA -0.123 52.952 53.050 0.041 0.000 0.867 799 N CB -0.212 38.287 38.487 0.020 0.000 0.974 799 N HN 0.065 nan 8.380 nan 0.000 0.477 800 M N 1.643 121.307 119.600 0.106 0.000 2.249 800 M HA 0.107 4.584 4.480 -0.005 0.000 0.340 800 M C 0.141 176.562 176.300 0.202 0.000 1.166 800 M CA 0.490 55.871 55.300 0.136 0.000 1.115 800 M CB 0.348 33.027 32.600 0.131 0.000 1.606 800 M HN 0.282 nan 8.290 nan 0.000 0.448 801 T N 1.162 115.829 114.554 0.188 0.000 2.893 801 T HA 0.795 5.142 4.350 -0.005 0.000 0.291 801 T C -0.545 174.329 174.700 0.290 0.000 1.028 801 T CA -0.901 61.339 62.100 0.233 0.000 0.995 801 T CB 1.969 70.926 68.868 0.148 0.000 1.051 801 T HN 0.439 nan 8.240 nan 0.000 0.470 802 I N 2.793 123.619 120.570 0.427 0.000 2.468 802 I HA 0.410 4.578 4.170 -0.005 0.000 0.284 802 I C -1.046 175.400 176.117 0.548 0.000 1.038 802 I CA -0.546 61.045 61.300 0.484 0.000 1.083 802 I CB 1.678 40.059 38.000 0.635 0.000 1.223 802 I HN 0.768 nan 8.210 nan 0.000 0.443 803 D N 4.974 125.587 120.400 0.355 0.000 2.299 803 D HA 0.781 5.418 4.640 -0.005 0.000 0.243 803 D C -0.357 175.971 176.300 0.046 0.000 0.982 803 D CA -0.368 53.820 54.000 0.313 0.000 0.924 803 D CB 2.932 43.956 40.800 0.374 0.000 1.238 803 D HN 0.559 nan 8.370 nan 0.000 0.484 804 A N 0.288 123.043 122.820 -0.109 0.000 2.402 804 A HA 0.667 4.985 4.320 -0.005 0.000 0.291 804 A C -0.094 177.129 177.584 -0.602 0.000 1.051 804 A CA -0.702 51.023 52.037 -0.520 0.000 0.716 804 A CB 1.514 19.761 19.000 -1.256 0.000 1.223 804 A HN 0.478 nan 8.150 nan 0.000 0.425 805 G N 1.237 109.474 108.800 -0.939 0.000 2.356 805 G HA2 0.595 4.552 3.960 -0.005 0.000 0.322 805 G HA3 0.595 4.552 3.960 -0.005 0.000 0.322 805 G C -0.681 173.658 174.900 -0.935 0.000 1.125 805 G CA -0.518 43.554 45.100 -1.714 0.000 0.885 805 G HN 0.697 nan 8.290 nan 0.000 0.467 806 L N 1.790 122.490 121.223 -0.873 0.000 2.346 806 L HA 0.723 5.060 4.340 -0.005 0.000 0.276 806 L C -0.026 176.750 176.870 -0.156 0.000 1.006 806 L CA -1.210 53.346 54.840 -0.474 0.000 0.817 806 L CB 1.993 43.685 42.059 -0.612 0.000 1.272 806 L HN 0.457 nan 8.230 nan 0.000 0.421 807 V N -0.877 119.048 119.914 0.018 0.000 2.962 807 V HA 0.674 4.791 4.120 -0.005 0.000 0.313 807 V C 0.125 176.267 176.094 0.081 0.000 1.099 807 V CA -0.827 61.535 62.300 0.103 0.000 0.971 807 V CB 1.758 33.567 31.823 -0.023 0.000 1.028 807 V HN 0.841 nan 8.190 nan 0.000 0.430 808 S N 1.330 116.969 115.700 -0.102 0.000 2.562 808 S HA 0.252 4.719 4.470 -0.005 0.000 0.281 808 S C -0.095 174.357 174.600 -0.246 0.000 1.333 808 S CA -0.085 57.842 58.200 -0.456 0.000 1.052 808 S CB 0.869 63.800 63.200 -0.449 0.000 0.884 808 S HN 1.041 nan 8.310 nan 0.000 0.506 809 D N 0.000 120.247 120.400 -0.256 0.000 6.856 809 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 809 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 809 D CB 0.000 40.731 40.800 -0.114 0.000 0.688 809 D HN 0.000 nan 8.370 nan 0.000 0.683